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Prediction of Weyl semimetal, AFM topological insulator, nodal line semimetal, and Chern insulator phases in Bi2MnSe4
Sugata Chowdhury, Kevin F. Garrity, Francesca Tavazza
Three dimensional materials with strong spin-orbit coupling and magnetic interactions represent an opportunity to realize a variety of rare and potentially useful topological phase…
High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage
Kamal Choudhary, Kevin F. Garrity, Francesca Tavazza
We present a novel methodology to identify topologically non-trivial materials based on band inversion induced by spin-orbit coupling (SOC) effect. Specifically, we compare the den…
Combined cluster and atomic displacement expansion for solid solutions and magnetism
Kevin F. Garrity
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many indep…