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First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
Anthony Mannino, Graciele M. Arvelos, Kedarsh Kaushik, Emilio Artacho, Pablo Ordejon, Alexandre R. Rocha, Luana S. Pedroza, Marivi Fern\'andez-Serra
https://arxiv.org/abs/2506.23003

First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under bias. We identify that at the nanoscale conventional capacitance evaluations based on stored charge per unit voltage suffer from an ill-posed partitioning of electrode and dielectric charge. This partitioning directly impacts the geometric definition of capacitan…

Roles of Non-switchable Domains and Internal Bias in Electrocaloric and Pyroelectric effects
Jun Usami, Yuki Okamoto, Hisashi Inoue, Takeshi Kobayashi, Hiroyuki Yamada
https://arxiv.org/abs/2506.07573

Roles of Non-switchable Domains and Internal Bias in Electrocaloric and Pyroelectric effects
Solid-state cooling and energy harvesting via pyroelectric effect (PEE) and electrocaloric effect (ECE) in ferroelectric thin films could be enhanced beyond their intrinsic ferroelectric response by exploiting the recently observed direction-dependent enhancement of the PEE; however, its microscopic origin remains unknown. Herein, we report direct hysteresis measurements of pyrocurrent ($I_{\rm p}$) and ECE-induced temperature change versus bias voltage in 1-$μ$m-thick Pb(Zr$_{0.65}$Ti$_{0.35}…