7 papers · 1 filter
First-Principles Study of Magnetism, Electronic Structure, and Bonding in Nb-Mn-Ge Kagome Compounds
Wei-Shen Tee, Shiya Chen, Weiyi Xia +3
In this work, we systematically investigate the magnetic ground states, electronic structures, and bonding characteristics of the computationally predicted stable NbMn6Ge6, NbMn6Ge…
High-throughput identification of ferromagnetic Kagome candidates in the AT6X4 and AT6X5 families
Shiya Chen, Vladimir Antropov, Yang Sun
We present a systematic high-throughput density-functional theory study of the thermodynamic stability, collinear magnetic ground states, and electronic structures of layered kagom…
Antiferromagnetic Phases in Zr-Fe-Ge Kagome Systems
Peter Minch, Shiya Chen, Weiyi Xia +4
A wide variety of chemical substitutions in ferromagnetic Kagome systems can lead to diverse magnetic phases with electronic structures suitable for topological or quantum material…
Scalable Prediction of Complex Surface Reconstructions under Operating Conditions via Harmony-Search-Based Global Optimization
Shi-Yang Chen, Xiao-Ming Cao
The dynamic structural evolution of catalyst surfaces under operating conditions dictates catalytic performance, yet capturing these reconstructions atomically remains challenging.…
Computational prediction of ferromagnetic AT6X6 kagome compounds
Shiya Chen, Zhen Zhang, Vladimir Antropov +1
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X…
Prediction of Li3Fe8B8 compound with rapid one-dimensional ion diffusion channels
Shiya Chen, Paul Oftedahl, Zhen Zhang +7
Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of Li3Fe8B8, featuring 1D channels that enable rapid Li-ion transport. Ab in…