Tootfinder

Now I exist.
#cosmic

Time For 9 o'clock #HashTagGames hosted by @… Let's play!
#CheeseAMovieOrPlay

As a dedicated procrastinator I'm pleased to already see 186 themes available in Cosmic tweaks (part of cosmix-saigon) 😜
#cosmic

#gießen #giessen
Da kann man sich nur noch schämen.

AFLW Weekly
Great Australian Pods Podcast Directory: #GreatAusPods

Während sich die Berliner Koalition mit dem geplanten #Baumgesetz für mehr #Stadtgrün feiert, sollen in der #Ollenhauerstraße in

Baumliebe ist relativ – 131 Bäume sollen für Neubau der Ollenhauerstraße in Reinickendorf fallen
Gigantische Fehlinvestition zulasten der Zukunftsfähigkeit droht

windsurfers: Windsurfers network (1986)
A network of interpersonal contacts among windsurfers in southern California during the Fall of 1986. The edge weights indicate the perception of social affiliations majored by the tasks in which each individual was asked​ to sort cards with other surfer’s name in the order of closeness.
This network has 43 nodes and 336 edges.
Tags: Social, Offline, Weighted

@pkotrcka@toot.community Good morning and enjoy your coffee!

Just as I've started to get a pretty comfortable with all the coordinate representations, projections, etc., I see this. If I would've came across an older dataset with this before now, I'm not sure what I would've done. Tried an internet search out of curiosity, but didn't come up with much. sp::char2dms converts it to numerical coordinates, but I didn't see any other functions/pkgs out there that does that conversion.

Chrome (very good developers, some of the best, have not made any UX mistakes in the past 5 minutes) gives me a duplicate "Open in reading mode" context menu entry for some reason

https://www.polskieradio.pl/395/7786/artykul/3602083,poland-hit-by-another-major-cyberattack-as-hackers-steal-users’-data-from-loan-platform
Poland hit by another major cy…

Poland hit by another major cyberattack as hackers steal users’ data from loan platform
Polish authorities are investigating a large-scale cyberattack that compromised personal data belonging to clients of SuperGrosz, an online loan platform operated by AIQLABS, Deputy Prime Minister and Minister for Digital Affairs Krzysztof Gawkowski confirmed on Sunday, 2 November 2025.

"Energieleveranciers gaan temperatuur bij klanten aanpassen met slimme apparaten"
Beetje vreemde insteek van dit artikel, alsof energieleveranciers dit uit zichzelf, buiten de gebruiker om gaan doen. Dat is natuurlijk niet het geval. Steeds meer energieleveranciers bieden gebruikers de mogelijkheid hun apparaten slim aan te sturen voor lagere kosten en meer comfort.

Energieleveranciers gaan temperatuur bij klanten aanpassen met slimme apparaten
Energieleveranciers gaan in de nabije toekomst op afstand warmtepompen van klanten aanzetten of juist afschakelen. Hiermee willen zij geld besparen en het stroomnet ontlasten. Frank Energie is de eerste leverancier die hiermee start. Volgens experts zullen meer leveranciers volgen.

Moody Urbanity II 🟩
情绪化城市 II 🟩
📷 Nikon FE
🎞️ Lucky SHD 400
#filmphotography #Photography #blackandwhite

@pkotrcka@toot.community That's the start of all, a sim card 😊

Das 38:14 aus dem Hinspiel sichert den Paderborn #dolphins den Verbleib in der #ErimaGFL. Für die Hamburg #pioneers ist der 28:27 Sieg vor eigenem Publikum im gestrigen Rückspiel sicher (noch) kein Trostpf…

The State of State AI: Legislative Approaches to AI in 2025
https://fpf.org/blog/the-state-of-state-ai-legislative-approaches-to-ai-in-2025/
@…

Bird Photographer of the Year winners, and even highly commended shots for 2025 are all incredibly epic (as usual)
#photography

@pkotrcka@toot.community Consider living there?

aktuelles #Wetter #Behrendorf #Wische 02-09-2025 02:15
Temperatur: (min: 15,8C) 15,8C (max: 16,9C)
Feuchte: 96%
Luftdruck: 1008,9 hPa (gleichbleibend)
Windrichtung: N/A Grad

Went to "Whole Paycheck" for the first time in decades.
Don't get me wrong; I didn't buy anything... only returned a package to Amazon.
What? Do you think I'm made or money or something? Sheesh.
#wholefoods #amazon

On Friday, federal judges in Massachusetts and Rhode Island issued rulings
that could soon bring relief to millions of Americans whose Supplemental Nutrition Assistance Program (SNAP) benefits are set to expire on Nov. 1,
requiring the Trump administration to fund the program, at least partially while the legal proceedings continue.
The SNAP program, commonly referred to as food stamps, is among many government programs affectedby the ongoing shutdown,
and has been one…

JUST IN: Two Federal Judges Rule Trump Admin Must Fund Food Stamps — At Least Partially
On Friday, federal judges in Massachusetts and Rhode Island issued rulings that could soon bring relief to millions of Americans whose Supplemental Nutrition Assistance Program (SNAP) benefits are set to expire on Nov. 1.

Nice try. #hetzner #phishing

The #AGIT2026 call for papers is out:
Short paper submission deadline: March 1, 2026
#GISChat

AGIT Submissions - AGIT
Call for Submissions 2026 We encourage researchers, scholars, practitioners, and professionals in all facets of Geographic Information Science and Technology, and applications thereof, to present

AGOCS -- Accurate Google Cloud Simulator Framework
Leszek Sliwko, Vladimir Getov
https://arxiv.org/abs/2509.26120 https://arxiv.org/pdf/2509.26120

AGOCS -- Accurate Google Cloud Simulator Framework
This paper presents the Accurate Google Cloud Simulator (AGOCS) - a novel high-fidelity Cloud workload simulator based on parsing real workload traces, which can be conveniently used on a desktop machine for day-to-day research. Our simulation is based on real-world workload traces from a Google Cluster with 12.5K nodes, over a period of a calendar month. The framework is able to reveal very precise and detailed parameters of the executed jobs, tasks and nodes as well as to provide actual resou…

#update #Mastodon

[2025-09-02 Tue (UTC), no new articles found for cond-mat.mtrl-sci Materials Science]
toXiv_bot_toot

Great meet the author event tonight with Frank Bongiorno in conversation with Virginia Haussegger about her new book (launched tonight) *Unfinished Revolution*. Elizabeth Reid was there too!
#Books #History #Politics

Call for Nominations: 16th Annual Privacy Papers for Policymakers Awards
https://fpf.org/blog/call-for-nominations-16th-annual-privacy-papers-for-policymakers-awards/
@…

Metsät ovat nyt täynnä sieniä: Sieniretkeilijät esittelevät saaliinsa #luonto

Metsät ovat nyt täynnä sieniä: Sieni­retkeilijät esittelevät saaliinsa
Sunnuntai veti ihmisiä sienimetsälle Helsingin Landbossa ja Sipoonkorven kansallispuistossa.

Affine vertex operator superalgebra $L_{\hat{sl(2|1)}}(\mathcal{k},0)$ at boundary admissible level
Huaimin Li, Qing Wang
https://arxiv.org/abs/2510.00679 https://

Affine vertex operator superalgebra $L_{\hat{sl(2|1)}}(\mathcal{k},0)$ at boundary admissible level
Let $L_{\widehat{sl(2|1)}}(\mathcal{k},0)$ be the simple affine vertex operator superalgebra associated to the affine Lie superalgebra $\widehat{sl(2|1)}$ with admissible level $\mathcal{k}$. We conjecture that $L_{\widehat{sl(2|1)}}(\mathcal{k},0)$ is rational in the category $\mathcal{O}$ at boundary admissible level $\mathcal{k}$ and there are finitely many irreducible weak $L_{\widehat{sl(2|1)}}(\mathcal{k},0)$-modules in the category $\mathcal{O}$, where the irreducible…

[2025-10-01 Wed (UTC), 12 new articles found for cond-mat.soft Soft Condensed Matter]
toXiv_bot_toot

Die Teilnehmer am #ErimaGFL Bowl stehen fest. Die #Monarchs treffen auf die #Royals im „Finale daheme“. Potsdam konnte die Leistung aus dem 1/4-Finale gegen die

Gestern die Doku "Oeconimia" aus 2023 gesehen. Da wird einem erst mal so richtig klar, wie abgrundtief krank unser Finanzsystem ist.
Jedem der sich über #kapitalismus #finanzsysteme

@pkotrcka@toot.community That's looking great!

FPF Holiday Gift Guide for AI-Enabled, Privacy-Forward AgeTech
https://fpf.org/blog/fpf-holiday-gift-guide-for-ai-enabled-privacy-forward-agetech/
@…

@pkotrcka@toot.community

Hier gibt’s gleich #Wein am #Mittelrhein.

[2025-10-01 Wed (UTC), 22 new articles found for cond-mat.mtrl-sci Materials Science]
toXiv_bot_toot

Replaced article(s) found for cond-mat.soft. https://arxiv.org/list/cond-mat.soft/new
[1/1]:
- Active-Passive Brownian Particle in Two Dimensions
Tayeb Jamali

Effect of Mixed Ratios of Mangosteen Peel (Garcinia mangostana L.) and Grass Jelly Leaf (Cyclea barbata L. Miers) Natural Dyes on the Performance of Dye-Sensitized Solar Cells (DSSC)
Eka Nurfani, Haifa Salsabila, Dwiky I. Bakhtiar, Wahyu S. Sipahutar, M Alvien Ghifari, Rishal Asri, Meqorry Yusfi, Tarmizi Taher, Aditya Rianjanu, Robi Kurniawan
https://

Effect of Mixed Ratios of Mangosteen Peel (Garcinia mangostana L.) and Grass Jelly Leaf (Cyclea barbata L. Miers) Natural Dyes on the Performance of Dye-Sensitized Solar Cells (DSSC)
Dye-sensitized solar cells (DSSCs) are promising low-cost and environmentally friendly photovoltaic devices, especially when utilizing natural sensitizers. This study explores the effect of concentration ratios of natural dyes extracted from mangosteen peel (MP) and grass jelly leaves (GJL) on the optical, morphological, and photovoltaic properties of DSSCs. Dye solutions were prepared at a fixed concentration of 0.6 g/mL, with the MP:GJL volume ratio varied at 3:1, 2:1, 1:1, 1:2, and 1:3. As a…

@… somebody needs to punch the lights out of that bastard
hopefully permanently

Molecular dynamics insights into the Debye process of 1-propanol
Marceau H\'enot, Jan Philipp Gabriel
https://arxiv.org/abs/2509.26588 https://arxiv.or…

Molecular dynamics insights into the Debye process of 1-propanol
The dielectric response of mono-alcohols exhibits a strong Debye peak generally attributed to the dynamics of hydrogen-bonds (HB) supramolecular structures through a mechanism that remains unclear in many aspects. In this letter, we use standard all-atom molecular dynamics simulations to investigate this phenomenon in 1-propanol, a prototypic monoalcohol, over a wide temperature range covering a significant change in dielectric permittivity. We obtained dielectric spectra showing a Debye peak i…

Automated and Scalable SEM Image Analysis of Perovskite Solar Cell Materials via a Deep Segmentation Framework
Jian Guo Pan, Lin Wang, Xia Cai
https://arxiv.org/abs/2509.26548 h…

Automated and Scalable SEM Image Analysis of Perovskite Solar Cell Materials via a Deep Segmentation Framework
Scanning Electron Microscopy (SEM) is indispensable for characterizing the microstructure of thin films during perovskite solar cell fabrication. Accurate identification and quantification of lead iodide and perovskite phases are critical because residual lead iodide strongly influences crystallization pathways and defect formation, while the morphology of perovskite grains governs carrier transport and device stability. Yet current SEM image analysis is still largely manual, limiting throughpu…

Rethinking Personal Data: The CJEU’s Contextual Turn in EDPS vs. SRB
https://fpf.org/blog/rethinking-personal-data-the-cjeus-contextual-turn-in-edps-vs-srb/
@…

Closures of moment expansion of anisotropic active Brownian particles
Timoth\'ee Gautry, Maxime Deforet, Pierre Illien
https://arxiv.org/abs/2509.26453 https://

Closures of moment expansion of anisotropic active Brownian particles
We study analytically the dynamics of anisotropic active Brownian particles (ABPs), and more precisely their intermediate scattering function (ISF). To this end, we develop a systematic closure scheme for the moment expansion of their Fokker-Planck equation. Starting from the coupled evolution of translational and orientational degrees of freedom, we derive equations for the density, polarization, and nematic tensor fields, which naturally generate an infinite hierarchy of higher-order moments.…

Peculiarities of spin dynamics excitation by magnetic field of a high-frequency electromagnetic pulse
Nika Gribova, Anatoly Zvezdin, Vladimir Belotelov
https://arxiv.org/abs/2509.26528

Peculiarities of spin dynamics excitation by magnetic field of a high-frequency electromagnetic pulse
Terahertz (THz) electromagnetic pulses offer a promising route for the ultrafast manipulation of magnetization in ferromagnetic materials. While previous studies have demonstrated the excitation of spin dynamics using linearly polarized THz fields, the role of circular polarization and the effects of rapidly oscillating, time-dependent field profiles remained insufficiently understood. We have developed a unified theoretical framework for describing the excitation of spin precession via Zeeman …

Structural and Compositional Complexities of Hierarchical Self-Assembly: a Hypergraph Approach
Alexei V. Tkachenko
https://arxiv.org/abs/2509.26449 https://

Structural and Compositional Complexities of Hierarchical Self-Assembly: a Hypergraph Approach
Programmable self-assembly enables the construction of complex molecular, supramolecular, and crystalline architectures from well-designed building blocks. Here we introduce a hypergraph-based framework, termed Blocks \& Bonds (B\&B), that extends classical chemical graph theory to encode directed multi-colored interactions, internal symmetries of building blocs, and hierarchical organization. Within this framework, we develop a universal script, Structure Code, for encoding complex hypergraph …

Strain-Gradient-Driven Decoupling of Thermal Suppression from Anisotropy in \b{eta}-Ga2O3
Guangwu Zhang, Xing Xiang, Ziyan Qian, Yixin Xu, Shengying Yue, Hyejin Jang, Lin Yang, Yanguang Zhou, Xinyu Wang, Qiye Zheng
https://arxiv.org/abs/2509.26412

Strain-Gradient-Driven Decoupling of Thermal Suppression from Anisotropy in \b{eta}-Ga2O3
Strain gradients, ubiquitous in flexible devices and epitaxial nanostructures, are a major blind spot for thermal transport in \b{eta}-Ga2O3. We establish that strain gradient unlocks a thermal conductivity (k) suppression mechanism fundamentally more potent than uniform strain: moderate uniaxial gradients (0.6%/nm) suppress k by 32-37% (27-30%) in thin films (nanowires), intensifying to 43.3% with biaxial gradients. This reduction far exceeds that from equivalent uniform strain and surpasses b…

Windmilling clusters of active quadrupoles
Margaret Rosenberg, Hartmut L\"owen
https://arxiv.org/abs/2509.26369 https://arxiv.org/pdf/2509.26369

Windmilling clusters of active quadrupoles
Active matter has thrived in recent years, driven both by the insight that it underlies fundamental processes in nature, and by its vast potential for applications. This allows for innovation both inspired by experimental observations, and by construction of novel systems with desired properties. In this paper, we develop a novel system in the search for a new kind of pattern formation: microstructural motifs with orthogonal alignment. Taking a simple active Brownian particle (ABP) model applie…

MoSe2 and WSe2 shell morphology control via temperature optimization during two-step growth of ZnSe-based core-shell nanowires
Luize Dipane, Liora Kotlara, Viktors Vibornijs, Katrina Laganovska, Aleksejs Zolotarjovs, Eriks Dipans, Jevgenijs Gabrusenoks, Boris Polyakov, Edgars Butanovs
https://arxiv.org/abs/2509.26312

MoSe2 and WSe2 shell morphology control via temperature optimization during two-step growth of ZnSe-based core-shell nanowires
Achieving uniform and controlled transition metal dichalcogenide (TMD) shell growth on nanowires (NWs) remains a key challenge, limiting the development of high-quality core-shell heterostructures for optoelectronic and photocatalytic applications. In this work, the fabrication of ZnSe-MoSe2 and ZnSe-WSe2 core-shell NWs was successfully demonstrated. ZnSe NWs were grown via the vapor-liquid-solid growth mechanism, while TMD (MoSe2 or WSe2) shells were formed through a two-step process of sacrif…

Towards stable metal inorganic-organic complex glasses
Tianzhao Xu, Zhencai Li, Kai Zheng, Hanmeng Zhang, Kenji Shinozaki, Huotian Zhang, Lars R. Jensen, Feng Gao, Jinjun Ren, Yanfei Zhang, Yuanzheng Yue
https://arxiv.org/abs/2509.26288

Towards stable metal inorganic-organic complex glasses
Metal inorganic-organic complex (MIOC) glasses have emerged as a new family of melt-quenched glasses. However, the vitrification of MIOC is challenging since most of the crystalline MIOC precursors decompose before melting. The decomposition problem severely narrows the compositional range of MIOC glass formation. Here, we report a novel approach for preparing the MIOC glasses that combines slow-solvent-removal with subsequent quenching to avoid gel thermal decomposition and crystallization. Sp…

The diffusion-driven orthorhombic to tetragonal transition in YBa$_2$Cu$_3$O$_7$ derived with a machine learning interatomic potential
Davide Gambino, Niccol\`o Di Eugenio, Jesper Byggm\"astar, Johan Klarbring, Daniele Torsello, Flyura Djurabekova, Francesco Laviano
https://arxiv.org/abs/2509.26095

The diffusion-driven orthorhombic to tetragonal transition in YBa$_2$Cu$_3$O$_7$ derived with a machine learning interatomic potential
Defects in high temperature superconductors such as YBa$_2$Cu$_3$O$_7$ (YBCO) critically influence their superconducting behavior, as they substantially degrade or even suppress superconductivity. With the renewed interest in cuprates for next-generation superconducting magnets operating in radiation-harsh environments such as fusion reactors and particle accelerators, accurate atomistic modeling of defects and their dynamics has become essential. Here, we present a general-purpose machine-lear…

Field-tuning of ultrafast magnetization fluctuations in Sm$_{0.7}$Er$_{0.3}$FeO$_{3}$
Marvin Alexander Weiss, Julius Schlegel, Daniel Ani\'c, Emil Steiner, Franz Stefan Herbst, Makoto Nakajima, Takayuki Kurihara, Alfred Leitenstorfer, Ulrich Nowak, Sebastian T. B. Goennenwein
https://arxiv.org/abs/2509.26084

Field-tuning of ultrafast magnetization fluctuations in Sm$_{0.7}$Er$_{0.3}$FeO$_{3}$
The properties of spin fluctuations in antiferromagnets are largely unexplored, in particular at ultrafast timescales. Here, we employ femtosecond noise correlation spectroscopy (FemNoC) to experimentally study magnetization fluctuations in the canted antiferromagnet Sm$_{0.7}$Er$_{0.3}$FeO$_{3}$ across its spin reorientation transition and under external magnetic fields. By comparing our measurements to atomistic spin noise and Monte Carlo simulations, we find that the amplitude of the spin no…

Exact heat flux formula and its spectral decomposition in molecular dynamics for arbitrary many-body potentials
Markos Poulos, Donatas Surblys, Konstantinos Termentzidis
https://arxiv.org/abs/2509.26044

Exact heat flux formula and its spectral decomposition in molecular dynamics for arbitrary many-body potentials
In this study we have derived an exact framework for the calculation of the heat flux and its spec- tral decomposition in Molecular Dynamics (MD) for arbitrary many-body potentials. This work addresses several lacks and limitations of previous approaches and allows for the accurate computa- tional study of thermal properties in a wide variety of many-body systems with MD. We have tested our modifications with Green-Kubo (GK) and Non-Equilibrium MD (NEMD) simulations for vari- ous 2D and 3D mate…

Topological Textures in Zr-Substituted Barium Titanate
Florian Mayer
https://arxiv.org/abs/2509.26023 https://arxiv.org/pdf/2509.26023

Topological Textures in Zr-Substituted Barium Titanate
Topological polarization textures in ferroelectrics offer pathways to dense memory, neuromorphic computing, and controlled probes of topology in solids. In rhombohedral barium titanate, theory has identified stable antiskyrmions of topological charge -2 that fractionalize into six -1/3 fractional hotspots, termed topological quarks. Here we extend this landscape to Zr-substituted barium titanate (BZT) using a first-principles parameterized effective-Hamiltonian framework. In an ordered 12.5% co…

Accelerated Discovery of High-\k{appa} Oxides with Physics-Based Factorized Machine Learning
Atsushi Takigawa, Shin Kiyohara, Yu Kumagai
https://arxiv.org/abs/2509.26022 https:/…

Accelerated Discovery of High-\k{appa} Oxides with Physics-Based Factorized Machine Learning
Considerable effort continues to be devoted to the exploration of next-generation high-\k{appa} materials that combine a high dielectric constant with a wide band gap. However, machine learning (ML)-based virtual screening has remained challenging, primarily due to the low accuracy in predicting the ionic contribution to the dielectric tensor, which dominates the dielectric performance of high-\k{appa} materials. We here propose a joint ML model that predicts Born effective charges using an equ…

Revealing Hidden Antiparallel Domains in Hexagonal Boron Nitride
Yeri Lee, Juseung Oh, Kyung Yeol Ma, Seung Jin Lee, Eui Young Jung, Yani Wang, Kenji Watanabe, Takashi Taniguchi, Hailin Peng, Hiroki Ago, Ki Kang Kim, Hyeon Suk Shin, Sunmin Ryu
https://arxiv.org/abs/2509.25910

Revealing Hidden Antiparallel Domains in Hexagonal Boron Nitride
Hexagonal boron nitride (hBN) supports a wide range of two-dimensional (2D) technologies, yet assessing its crystalline quality over large areas remains a fundamental challenge. Both antiparallel domains, an intrinsic outcome of epitaxy on high-symmetry substrates, and orientational domains have long evaded optical detection. Here, we show that interferometric second-harmonic generation (SHG) polarimetry provides a powerful, non-destructive probe of lattice orientation and structural integrity …

Kinetics of the photochromic effect in oxygen-containing rare-earth hydrides
Dmitrii Moldarev, Tuan T. Tran, Max Wolff, Daniel Primetzhofer
https://arxiv.org/abs/2509.25887 http…

Kinetics of the photochromic effect in oxygen-containing rare-earth hydrides
The kinetics of the photochromic reaction of oxygen-containing rare-earth hydrides is commonly described by an exponential function assuming a single-step process. In this paper, we elaborate on the origin of the photochromic effect in oxygen-containing rare-earth metal hydrides, considering the kinetics of the reaction as a two-step process. We show that the fit to the experimental data is improved drastically when two processes that cause the photodarkening are assumed: a fast reaction rate-l…

Fine-Tuning Bulk-oriented Universal Interatomic Potentials for Surfaces: Accuracy, Efficiency, and Forgetting Control
Jaekyun Hwang, Taehun Lee, Yonghyuk Lee, Su-Hyun Yoo
https://arxiv.org/abs/2509.25807

Fine-Tuning Bulk-oriented Universal Interatomic Potentials for Surfaces: Accuracy, Efficiency, and Forgetting Control
Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here, we demonstrate that fine-tuning foundation machine learning potentials (MLPs) significantly improves both computational efficiency and predictive accuracy for surface modeling. While existing universal interatomic potentials (UIPs) have been solely trained and…

Discovery of oxide Li-conducting electrolytes in uncharted chemical space via topology-constrained crystal structure prediction
Seungwoo Hwang, Jiho Lee, Seungwu Han, Youngho Kang, Sungwoo Kang
https://arxiv.org/abs/2509.25763

Discovery of oxide Li-conducting electrolytes in uncharted chemical space via topology-constrained crystal structure prediction
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced conductivity. Crystal structure prediction is a powerful approach for identifying such candidates. However, the structural complexity of oxide SSEs, often involving unit cells with more than 100 atoms, presents significant challenges for conventional methods. …

Fingerprinting Organic Molecules for the Inverse Design of Two-Dimensional Hybrid Perovskites with Target Energetics
Yongxin Lyu, Yifan Zhou, Yu Zhang, Yang Yang, Bosen Zou, Qiang Weng, Tong Xie, Claudio Cazorla, Jianhua Hao, Jun Yin, Tom Wu
https://arxiv.org/abs/2509.25728

Fingerprinting Organic Molecules for the Inverse Design of Two-Dimensional Hybrid Perovskites with Target Energetics
Artificial intelligence (AI)-assisted workflows have transformed materials discovery, enabling rapid exploration of chemical spaces of functional materials. Endowed with extraordinary optoelectronic properties, two-dimensional (2D) hybrid perovskites represent an exciting frontier, but current efforts to design 2D perovskites rely heavily on trial-and-error and expert intuition approaches, leaving most of the chemical space unexplored and compromising the design of hybrid materials with desired…

Lithium depth profiling in NMC/Graphite commercial coin cells under high C-rate cycling
Naisargi Kanabar, Seiichiro Higashiya, Daniele Cherniak, Devendra Sadana, Stephen Bedell, Haralabos Efstathiadis
https://arxiv.org/abs/2509.25697

Lithium depth profiling in NMC/Graphite commercial coin cells under high C-rate cycling
This study examines lithium distribution and its evolution in both anode and cathode materials of commercial lithium-ion coin cells subjected to high C-rate cycling, providing insights into lithium loss, trapping, and plating mechanisms. Cells were cycled at 1C to 3C rates, and post-mortem analysis were performed using Li nuclear reaction Analysis (Li-NRA), x-ray diffraction (XRD), and scanning electron microscopy (SEM) equipped with energy-dispersive x-ray spectroscopy (EDS). Li-NRA using the …

Spin and Orbital Edelstein effect in gated monolayer transition metal dichalcogenides
Tapesh Gautam, S. Satpathy
https://arxiv.org/abs/2509.25634 https://a…

Spin and Orbital Edelstein effect in gated monolayer transition metal dichalcogenides
The Edelstein effect consists of the non-equilibrium accumulation of magnetization in response to an applied electric field in systems with broken inversion symmetry. While the spin Edelstein effect (SEE), originating from spin moments, is well established, its orbital counterpart, where magnetization arises from orbital moment, has only recently begun to attract attention. In this work, we investigate the orbital Edelstein effect (OEE) in gated monolayer transition-metal dichalcogenides (TMDs)…

Kinetic Monte Carlo prediction of the morphology of pentaerythritol tetranitrate
Jacob Jeffries, Himanshu Singh, Romain Perriot, Christian Negre, Antonio Redondo, Enrique Martinez
https://arxiv.org/abs/2509.25490

Kinetic Monte Carlo prediction of the morphology of pentaerythritol tetranitrate
In this work, we develop an atomistic, graph-based kinetic Monte Carlo (KMC) simulation routine to predict crystal morphology. Within this routine, we encode the state of the supercell in a binary occupation vector and the topology of the supercell in a simple nearest-neighbor graph. From this encoding, we efficiently compute the interaction energy of the system as a quadratic form of the binary occupation vector, representing pairwise interactions. This encoding, coupled with a simple diffusio…

Design Principles for Topological Thermoelectrics
Brian Skinner, Poulomi Chakraborty, Joshua Scales, Joseph P. Heremans
https://arxiv.org/abs/2509.25371 https://

Design Principles for Topological Thermoelectrics
Conventional metals, insulators, and semimetals are constrained by fundamental limitations in terms of their thermoelectric performance. Topological materials offer certain features that allow them to circumvent these constraints, and potentially to form the basis for thermoelectric devices with unprecedented efficiency. In this article we review the thermoelectric performance of topological materials, focusing specifically on nodal semimetals, such as Weyl and nodal-line semimetals. We discuss…

High-efficiency Pt75Au25-based spintronic terahertz emitters
Wenlu Shi, Gene D. Nelson, Han-Hsuan Wu, Yiwei Ju, Xiaoqing Pan, Wilson Ho, Ilya N. Krivorotov
https://arxiv.org/abs/2509.25303

High-efficiency Pt75Au25-based spintronic terahertz emitters
Spintronic terahertz emitters (STEs) generate broadband THz radiation via ultrafast spin-charge conversion in magnetic multilayers, offering spectral coverage beyond that of photoconductive antennas and nonlinear optical crystals. Here, we demonstrate a new type of STE based on PtxAu100-x alloy that achieves signifi- cantly higher THz output power than widely used Pt-based devices. Alloy composition and layer thickness tuning yield Pt75Au25 as the optimal alloy providing a 30 % increase in THz …

Mechanisms of Matter: Language Inferential Benchmark on Physicochemical Hypothesis in Materials Synthesis
Yingming Pu, Tao Lin, Hongyu Chen
https://arxiv.org/abs/2509.25281 http…

Mechanisms of Matter: Language Inferential Benchmark on Physicochemical Hypothesis in Materials Synthesis
The capacity of Large Language Models (LLMs) to generate valid scientific hypotheses for materials synthesis remains largely unquantified, hindered by the absence of benchmarks probing physicochemical logics reasoning. To address this, we introduce MatterMech, a benchmark for evaluating LLM-generated hypotheses across eight nanomaterial synthesis domains. Our analysis reveals a critical disconnect: LLMs are proficient in abstract logic yet fail to ground their reasoning in fundamental physicoch…

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- High-Spin State Dynamics and Quintet-Mediated Emission in Intramolecular Singlet Fission
une, et al.

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Electropolishing-Induced Topographic Defects in Niobium: Insights and Implications for Supercondu...
Oleksandr Hryhorenko, Anne-Marie Valente-Feliciano, Eric M. Lech…

Replaced article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- Graph Transformer Networks for Accurate Band Structure Prediction: An End-to-End Approach
Weiyi Gong, Tao Sun, Hexin Bai, Jeng-Yuan Tsai, Haibin Ling, Qimin Yan
…

Crosslisted article(s) found for cond-mat.mtrl-sci. https://arxiv.org/list/cond-mat.mtrl-sci/new
[1/1]:
- BigBang-Proton Technical Report: Next-Word-Prediction is Scientific Multitask Learner
Hengkui Wu, et al.

exa-AMD: An Exascale-Ready Framework for Accelerating the Discovery and Design of Functional Materials
Weiyi Xiaa, Maxim Moraru, Ying Wai Li, Cai-Zhuang Wang
https://arxiv.org/abs/2510.01170

exa-AMD: An Exascale-Ready Framework for Accelerating the Discovery and Design of Functional Materials
Exascale computing is transforming the field of materials science by enabling simulations of unprecedented scale and complexity. We present exa-AMD, an open-source, high-performance simulation code specifically designed for accelerated materials discovery on modern supercomputers. exa-AMD addresses the computational challenges inherent in large-scale materials discovery by employing task-based parallelization strategies and optimized data management tailored for high performance computers. The …

High-Pressure DFT Study of BeX (X = S, Se, Te): Phonon Spectra, Optical Properties, and Thermodynamic Stability for Advanced Optoelectronic Applications
Muhammad Shahzad, Sikander Azam, Syed Awais Ahmad, Ming Li
https://arxiv.org/abs/2510.01056

High-Pressure DFT Study of BeX (X = S, Se, Te): Phonon Spectra, Optical Properties, and Thermodynamic Stability for Advanced Optoelectronic Applications
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were performed using density functional theory (DFT) within the Generalized Gradient Approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE) functional, as implemented in the CASTEP code. Phonon dispersion analyses confirm the dynamical stability of all compounds acros…

Deterministic Detection of Single Ion Implantation
Mason Adshead, Lok Kan Wan, Maddison Coke, Richard J Curry
https://arxiv.org/abs/2510.01035 https://arxi…

Deterministic Detection of Single Ion Implantation
Single ion implantation using focused ion beam systems enables high spatial resolution and maskless doping for rapid and scalable engineering of materials for quantum technologies, particularly qubits and colour centres in solid-state hosts. In such applications, the confidence with which a single ion can be deterministically implanted is crucial, and so the efficiency of the detection mechanism is a vital parameter. Here, we present a study of the single-ion detection efficiency for a variety …

Exploring Chalcogen Influence on Sc2BeX4 (X = S, Se) for Green Energy Applications Using DFT
Ahmad Ali, Haris Haider, Sikander Azam, Muhammad Talha, Muhammad Jawad, Imran Shakir
https://arxiv.org/abs/2510.00955

Exploring Chalcogen Influence on Sc2BeX4 (X = S, Se) for Green Energy Applications Using DFT
We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy applications. Both compounds are dynamically and thermodynamically stable, exhibiting negative formation energies of -2.6 eV (Sc2BeS4) and -2.2 eV (Sc2BeSe4). They feature direct band gaps of 1.8 eV and 1.2 eV, respectively, within the TB-mBJ approximation, indicating strong visible-light absorption. Optical analysis …

Determining the Density of In-gap States in Organic Semiconductors: A Pitfall of Photoelectron Yield Spectroscopy
Ryotaro Nakazawa, Masaya Kitaoka, Ryota Kaimori, Manato Tateno, Runa Hoshikawa, Yuya Tanaka, Hisao Ishii
https://arxiv.org/abs/2510.00865

Determining the Density of In-gap States in Organic Semiconductors: A Pitfall of Photoelectron Yield Spectroscopy
Accurate determination of electronic states with low density in the bandgap (in-gap states) is crucial for understanding and optimizing the performance of organic optoelectronic devices. In the device research field, photoelectron yield spectroscopy (PYS) has been widely used to evaluate such states, and its derivative is commonly employed to estimate the density of states (DOS). However, low-energy photons in PYS can generate excitons and anions in organic semiconductors, raising questions abo…

Orbital-Engineered Spin Asymmetry and Multifunctionality in Eu-Activated CaAlSiN$_3$: A First-Principles Roadmap to Optical-Thermoelectric Fusion
Muhammad Tayyab, Faiq Umar, Sikander Azam, Qaiser Rafiq, Rajwali Khan, Muhammad Tahir Khan, Vineet Tirth, Ali Algahtani
https://arxiv.org/abs/2510.00863 …

Orbital-Engineered Spin Asymmetry and Multifunctionality in Eu-Activated CaAlSiN$_3$: A First-Principles Roadmap to Optical-Thermoelectric Fusion
Rare-earth-doped nitride phosphors are promising materials for solid-state lighting and photonic applications due to their thermal stability, sharp emission lines, and strong UV-blue absorption. In this work, we present a first-principles density functional theory (DFT) study, using the GGA+U approach, of pristine and Eu3+-doped CaAlSiN3 at doping levels of 8.5% and 17%. Electronic structure calculations show that Eu incorporation introduces localized 4f states within the band gap, leading to b…

Machine Learning Difference Charge Density
Xiwen Li, LiangLiang Hong, Yingwei Chen, Hongjun Xiang
https://arxiv.org/abs/2510.00788 https://arxiv.org/pdf/25…

Machine Learning Difference Charge Density
In density functional theory (DFT), the ground state charge density is the fundamental variable which determines all other ground state properties. Many machine learning charge density models are developed by prior efforts, which have been proven useful to accelerate DFT calculations. Yet they all use the total charge density (TCD) as the training target. In this work, we advocate predicting difference charge density (DCD) instead. We term this simple technique by $Δ$-SAED, which leverages the…

Material Synthesis 2025 (MatSyn25) Dataset for 2D Materials
Chengbo Li, Ying Wang, Qianying Wang, Zhizhi Tan, Haiqing Jia, Yi Liu, Li Qian, Nian Ran, Jianjun Liu, Zhixiong Zhang
https://arxiv.org/abs/2510.00776

Material Synthesis 2025 (MatSyn25) Dataset for 2D Materials
Two-dimensional (2D) materials have shown broad application prospects in fields such as energy, environment, and aerospace owing to their unique electrical, mechanical, thermal and other properties. With the development of artificial intelligence (AI), the discovery and design of novel 2D materials have been significantly accelerated. However, due to the lack of basic theories of material synthesis, identifying reliable synthesis processes for theoretically designed materials is a challenge. Th…

Three-fold Superstructured Superlattice HfN/HfAlN Thin Films for Enhanced Toughness
M. Lorentzon, R. Hahn, J. Palisaitis, H. Riedl, L. Hultman, J. Birch, N. Ghafoor
https://arxiv.org/abs/2510.00716

Three-fold Superstructured Superlattice HfN/HfAlN Thin Films for Enhanced Toughness
To simultaneously achieve high hardness and high toughness in protective coatings remains a fundamental challenge. Here, we harness the superlattice architecture to combine Koehler hardening while the coherent interfaces reduce the crack driving force and improve toughness, enabling coatings that are both hard and damage tolerant. We design and fabricate epitaxial HfN$_{1.33}$/Hf$_{0.76}$Al$_{0.24}$N$_{1.15}$ superlattices, deposited on MgO(001) substrates using low-energy, high-flux ion-assist…

Polarization Domain Mapping From 4D-STEM Using Deep Learning
Fintan G. Hardy, Sinead M. Griffin, Mariana Palos, Yaqi Li, Geri Topore, Aron Walsh, Michele Shelly Conroy
https://arxiv.org/abs/2510.00693 …

Polarization Domain Mapping From 4D-STEM Using Deep Learning
Polarization in ferroelectric domains arises from atomic-scale structural variations that govern macroscopic functionalities. The interfaces between these domains known as domain walls host distinct physical responses, making their identification and control critical. Four dimensional scanning transmission electron microscopy (4DSTEM) enables simultaneous acquisition of real and reciprocal-space information at the atomic scale, offering a powerful platform for domain mapping. However, conventio…

Possible evidence for Harper broadening in the yellow exciton series of Cu2O at ultrahigh magnetic fields
Zhuo Yang, Jinbo Wang, Yuto Ishii, Duncan K. Maude, Atsuhiko Miyata, Yasuhiro H. Matsuda
https://arxiv.org/abs/2510.00661

Possible evidence for Harper broadening in the yellow exciton series of Cu2O at ultrahigh magnetic fields
Hydrogen-like systems in ultra-high magnetic fields are of significant interest in interdisciplinary research. Previous studies have focused on the exciton wavefunction shrinkage under magnetic fields down to artificial crystal lattices (e.g., quantum wells, superlattices), where the effective mass approximation remains valid. However, further compression toward the natural crystal lattice scale remains experimentally challenging. In this study, we report magneto-absorption measurements on the …

FourPhonon_GPU: A GPU-accelerated framework for calculating phonon scattering rates and thermal conductivity
Ziqi Guo, Xiulin Ruan, Guang Lin
https://arxiv.org/abs/2510.00518 ht…

FourPhonon_GPU: A GPU-accelerated framework for calculating phonon scattering rates and thermal conductivity
Accurately predicting phonon scattering is crucial for understanding thermal transport properties. However, the computational cost of such calculations, especially for four-phonon scattering, can often be more prohibitive when large number of phonon branches and scattering processes are involved. In this work, we present FourPhonon_GPU, a GPU-accelerated framework for three-phonon and four-phonon scattering rate calculations based on the FourPhonon package. By leveraging OpenACC and adopting a …

Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures
Shin Kiyohara, Chisa Shibui, Soungmin Bae, Yu Kumagai
https://arxiv.org/abs/2510.00513 h…

Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures
Recent advances in materials informatics have expanded the number of synthesizable materials. However, screening promising candidates, such as semiconductors, based on defect properties remains challenging. This is primarily due to the lack of a general framework for predicting defect formation energies in multiple charge states from structural data. In this Letter, we present a protocol, namely data normalization, Fermi level alignment, and treatment of perturbed host states, and validate it b…

Orbital Altermagnetism
Mingxiang Pan, Feng Liu, Huaqing Huang
https://arxiv.org/abs/2510.00509 https://arxiv.org/pdf/2510.00509

Orbital Altermagnetism
We introduce the concept of \emph{orbital altermagnetism}, a symmetry-protected magnetic order of pure orbital degrees of freedom. It is characterized with ordered anti-parallel orbital magnetic moments in real space but momentum-dependent orbital band splittings, analogous to spin altermagnetism. Using a minimal tight-binding model with complex hoppings in a square-kagome lattice, we show that such order inherently arises from staggered loop currents, producing a $d$-wave-like orbital-momentum…

Atomic networks as highways for holes in oxygen-deficient amorphous oxides
Rafael Costa-Amaral, Yu Kumagai
https://arxiv.org/abs/2510.00473 https://arxiv.o…

Atomic networks as highways for holes in oxygen-deficient amorphous oxides
Oxygen-deficient amorphous tellurium oxides ($a$-TeO$_x$) have recently challenged the intrinsic hole mobility limits of amorphous oxides, with thin-film transistors reaching mobilities up to 15 cm$^{2}$V$^{-1}$s$^{-1}$ upon Se doping. However, the atomistic origins of this behavior, and its seeming contradiction with established semiconductor physics, have remained unresolved. Here, we combine machine-learning-accelerated ab initio molecular dynamics with hybrid-functional defect calculations …

Electrotoroidicity: New Paradigm for Transverse Electromagnetic Responses
Kai Du, Daegeun Jo, Xianghan Xu, Fei-Ting Huang, Ming-Hao Lee, Ming-Wen Chu, Kefeng Wang, David Vanderbilt, Hyun-Woo Lee, Sang-Wook Cheong
https://arxiv.org/abs/2510.00462

Electrotoroidicity: New Paradigm for Transverse Electromagnetic Responses
The exploration of transverse electromagnetic responses in solids with broken spatial-inversion (I) and/or time-reversal (T) symmetries has unveiled numerous captivating phenomena, including the (anomalous) Hall effect, Faraday rotations, non-reciprocal directional dichroism, and off-diagonal linear magnetoelectricity, all within the framework of magnetotoroidicity. Here, we introduce a novel class of transverse electromagnetic responses originating from electrotoroidicity in ferro-rotational (…

Microscopic origin of the magnetic easy-axis switching in Fe3GaTe2 under pressure
Jiaqi Li, Shuyuan Liu, Chongze Wang, Fengzhu Ren, Bing Wang, Jun-Hyung Cho
https://arxiv.org/abs/2510.00429

Microscopic origin of the magnetic easy-axis switching in Fe3GaTe2 under pressure
The two-dimensional layered ferromagnet Fe3GaTe2, composed of a Te-FeI-FeII/Ga-FeI-Te stacking sequence, hosts two inequivalent Fe sites and exhibits a high Curie temperature and strong out-of-plane magneticanisotropy, making it a promising platform for spintronic applications. Recent experiments have observed a pressure-induced switching of the magnetic easy axis from out-of-plane to in-plane near 10 GPa, though its microscopic origin remains unclear. Here, we employ first-principles calculati…

Metallic Oxides and the Overlooked Role of Bandwidth
Aurland K. Watkins, Anthony K. Cheetham, Ram Seshadri
https://arxiv.org/abs/2510.00424 https://arxiv.o…

Metallic Oxides and the Overlooked Role of Bandwidth
Oxides exhibiting metallic conduction are crucial for various applications, including fuel cells, battery electrodes, resistive and magnetoresistive materials, electrocatalysts, transparent conductors, and high-temperature superconductors. Oxides that approach metallicity also play significant roles in switching applications, where the metal-insulator transition phenomenon is utilized across a range of technologies. This perspective, motivated by the question of when oxides are metallic, employ…

Anomalous low-field magnetoresistance in Fe$_3$Ga$_4$ single crystals
Michelle E. Jamer, Gregory M. Stephen, Brandon Wilfong, Radhika Barua, Frank M. Abel, Steven P. Bennett, Joseph C. Prestigiacomo, Don Heiman, Dave Graf
https://arxiv.org/abs/2510.00408

Anomalous low-field magnetoresistance in Fe$_3$Ga$_4$ single crystals
Fe$_3$Ga$_4$ possesses a helical spin spiral with a complex competition between ferromagnetic and antiferromagnetic ground states. This competition generates multiple metamagnetic transitions that are governed by both applied magnetic field and temperature. At intermediate temperatures between T$_1$ (68 K) and T$_2$ (360 K), the ferromagnetically aligned spins transition to an antiferromagnetic spin spiral. In this study, magnetoresistance (MR) measurements are performed on an aligned single cr…

Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials
Harshan Reddy Gopidi, Alae Eddine Lakraychi, Abhishek A. Panchal, Yiming Chen, V. S. Chaitanya Kolluru, Jiaqi Wang, Ying Chen, Liu Jue, Kamila Wiaderek, Maria K. Y. Chan, Yan Yao, Pieremanuele Canepa
https://arxiv.org/abs/2510.00278

Search for Active and Inactive Ion Insertion Sites in Organic Crystalline Materials
The position of mobile active and inactive ions, specifically ion insertion sites, within organic crystals, significantly affects the properties of organic materials used for energy storage and ionic transport. Identifying the positions of these atom (and ion) sites in an organic crystal is difficult, especially when the element has a low X-ray scattering power, such as lithium (Li) and hydrogen, which are difficult to detect with powder X-ray diffraction (XRD) methods. First-principles calcula…

Influence of edge Laser-Induced Periodic Surface Structures (LIPSS) on the electrical properties of fs laser-machined ITO microcircuits
A. Frechilla, E. Mart\'inez, J. del Moral, C. L\'opez-Santos, J. Frechilla, F. Nu\~nez-G\'alvez, V. L\'opez-Flores, G. F. de la Fuente, D. H\"ulag\"u, J. Bonse, A. R. Gonz\'alez-Elipe, A. Borr\'as, L. A. Angurel

Influence of edge Laser-Induced Periodic Surface Structures (LIPSS) on the electrical properties of fs laser-machined ITO microcircuits
Scalable and cost-effective methods for processing transparent electrodes at the microscale are transversal for advancing in electrochemistry, optoelectronics, microfluidics, and energy harvesting. In these fields, the precise fabrication of micrometric circuits plays a critical role in determining device performance and integration with added-value substrates. In this context, Laser Subtractive Manufacturing stands out among microfabrication techniques for its adaptability to diverse materials…

A Kokkos-Accelerated Moment Tensor Potential Implementation for LAMMPS
Zijian Meng, Karim Zongo, Edmanuel Torres, Christopher Maxwell, Ryan Eric Grant, Laurent Karim B\'eland
https://arxiv.org/abs/2510.00193

A Kokkos-Accelerated Moment Tensor Potential Implementation for LAMMPS
We present a Kokkos-accelerated implementation of the Moment Tensor Potential (MTP) for LAMMPS, designed to improve both computational performance and portability across CPUs and GPUs. This package introduces an optimized CPU variant--achieving up to 2x speedups over existing implementations--and two new GPU variants: a thread-parallel version for large-scale simulations and a block-parallel version optimized for smaller systems. It supports three core functionalities: standard inference, confi…

Alloying to Tune the Bandgap of the AM2Pn2 Zintl Compounds
Andrew Pike, Zhenkun Yuan, Muhammad Rubaiat Hasan, Smitakshi Goswami, Krishanu Samanta, Miguel I. Gonzalez, Jifeng Liu, Kirill Kovnir, Geoffroy Hautier
https://arxiv.org/abs/2510.00127

Alloying to Tune the Bandgap of the AM2Pn2 Zintl Compounds
The AM2Pn2 Zintl compounds are a large class of semiconductor materials that have a wide range of bandgaps and are mostly stable in the same crystal structure. Representative compounds BaCd2P2 and CaZn2P2 have recently been found to exhibit high visible light absorption and long carrier lifetime. Here we use high throughput first-principles calculations to study AM2Pn2 alloys for applications as tandem top cell absorbers (i.e., bandgaps around 1.8 eV) and far infrared detector materials (i.e., …

[2025-10-02 Thu (UTC), 23 new articles found for cond-mat.mtrl-sci Materials Science]
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