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cond-mat.mtrl-sci2026
Interfacial Behavior from the Atomic Blueprint: Machine Learning-Guided Design of Spatially Functionalized a-SiO2 Surfaces
Evgenii Strugovshchikov, Viktor Mandrolko, Dominika Lesnicki +3
a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, pro…
cond-mat.mtrl-sci2025
Ab initio calculations of the thermoelectric figure of merit, within the relaxation time approximation
Laurent Chaput, Henrique Miranda, Atsushi Togo +4
In this paper, we propose a computational framework, based on the VASP and phono3py computer codes, to obtain the thermoelectric figure of merit from the electron-phonon and phonon…