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cond-mat.mtrl-sci2025
VacHopPy: A Python package for vacancy hopping analysis based on molecular dynamics simulations
Taeyoung Jeong, Kun Hee Ye, Seungjae Yoon +3
Multiscale modeling, which integrates material properties from ab initio calculations into continuum-scale simulations, is a promising strategy for optimizing semiconductor devices…
cond-mat.mtrl-sci2020
InterPhon: Ab initio Interface Phonon Calculations within a 3D Electronic Structure Framework
In Won Yeu, Gyuseung Han, Kun Hee Ye +2
This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitr…