5 papers · 1 filter
Tiling decomposition multiplicity predicts stability of GaN(0001) surface reconstructions
Tetsuji Kuboyama, Akira Kusaba, Karol Kawka +1
The stable adatom configurations of a semiconductor surface have traditionally been sought by sampling: density functional theory (DFT) energies steer a heuristic or Bayesian searc…
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,…
Limited Diffusion of Silicon in GaN: A DFT Study Supported by Experimental Evidence
Karol Kawka, Pawel Kempisty, Akira Kusaba +4
Silicon (Si) is the primary donor dopant in gallium nitride (GaN), introduced through epitaxial growth or ion implantation. However, precise control over Si diffusion remains a cri…
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…
Augmentation of the Electron Counting Rule with Ising Model
Karol Kawka, Pawel Kempisty, Konrad Sakowski +4
On semiconductor growth surfaces, surface reconstructions appear. Estimation of the reconstructed structures is essential for understanding and controlling growth phenomena. In thi…