36 citations · 205 across the 22 of their papers we have counts for
5 papers · 2 filters
Candidate structure for the H-PRE phase of solid hydrogen
Tom Ichibha, Yunwei Zhang, Kenta Hongo +2
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the ph…
Application of canonical augmentation to the atomic substitution problem
Genki I. Prayogo, Andrea Tirelli, Keishu Utimula +3
A common approach for studying a solid solution or disordered system within a periodic ab-initio framework is to create a supercell in which a certain amount of target elements is…
Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
Yutaka Nikaido, Tom Ichibha, Kenta Hongo +5
Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental propert…
Order-Disorder Competitive Cooperation in Equiatomic 3d-Transition-Metal Quaternary Alloys: Phase Stability and Electronic Structure
Hiroshi Mizuseki, Ryoji Sahara, Kenta Hongo
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence…
Anionic Ordering in PbTiOF Revisited by Nuclear Magnetic Resonance and Density Functional Theory
Kengo Oka, Tom Ichibha, Daichi Kato +7
A combination of F magic angle spinning (MAS) nuclear magnetic resonance (NMR) and density functional theory (DFT) were used to study the ordering of F atoms in PbTi…