6 papers · 1 filter
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…
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…
Unveiling a Family of Dimerized Quantum Magnets in Ternary Metal Borides
Zhen Zhang, Andrew P. Porter, Yang Sun +6
Dimerized quantum magnets are exotic crystalline materials where Bose-Einstein condensation of magnetic excitations can happen. However, known dimerized quantum magnets are limited…
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…