14 citations · 15 across the 10 of their papers we have counts for
10 papers
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…
Fragile electron-phonon superconductivity in MnB4 under pressure
Renhai Wang, Shiya Chen, Feng Zheng +7
The origin of pressure-induced superconductivity in MnB4 remains unclear. Here we show that it can be explained by electron-phonon coupling once the structural space is mapped usin…
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.…
Disentangling electronic and phononic contributions to high-temperature superconductivity in X2MH6 hydrides
Feng Zheng, Shiya Chen, Zhen Zhang +7
Understanding the factors that control superconductivity is essential for discovering new superconducting materials using high-throughput elemental substitution. Focusing on the re…
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…
Computational electron-phonon superconductivity: from theoretical physics to material science
Shiya Chen, Feng Zheng, Zhen Zhang +4
The search for room-temperature superconductors is a major challenge in modern physics. The discovery of copper-oxide superconductors in 1986 brought hope but also revealed complex…
High-throughput screening for boride superconductors
Shiya Chen, Zepeng Wu, Zhen Zhang +4
A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employ…