density functional theory 1gan 1machine learning potentials 1surface reconstruction 1tiling enumeration 1
From the 1 of 3 linked papers with an AI index.
3 papers
cond-mat.mtrl-sci2026
Tiling decomposition multiplicity predicts stability of GaN(0001) surface reconstructions
Tetsuji Kuboyama, Akira Kusaba, Karol Kawka +1
The paper shows that the stability of GaN(0001) surface reconstructions can be predicted by counting how many rhombus tilings correspond to each adatom configuration, allowing exha…
cond-mat.mtrl-sci2026
PyAPX: Python toolkit for atomic configuration pattern exploration
Akira Kusaba, Tetsuji Kuboyama, Karol Kawka +2
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction,…
cond-mat.mtrl-sci2025
Exploration of stable atomic configurations in graphene-like BCN systems by Bayesian optimization
Taichi Hara, Akira Kusaba, Yoshihiro Kangawa +4
h-BCN is an intriguing material system where the bandgap varies considerably depending on the atomic configuration, even at a fixed composition. Exploring stable atomic configurati…