44 citations · 229 across the 25 of their papers we have counts for
3 papers · 1 filter
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…
Polarization spontaneous and piezo: fundamentals and their implementation in ab initio calculations
Pawel Strak, Pawel Kempisty, Konrad Sakowski +5
Fundamental properties of spontaneous and piezo polarization are reformulated and critically reviewed. It was demonstrated that Landau definition of polarization as a dipole densit…
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…