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High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage

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 density functional theory (DFT) based wavefunctions with and without spin-orbit coupling and compute the ‘spin-orbit-spilla...

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Bibliographic Details
Published in:Sci Rep
Main Authors: Choudhary, Kamal, Garrity, Kevin F., Tavazza, Francesca
Format: Artigo
Language:Inglês
Published: Nature Publishing Group UK 2019
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC6561936/
https://ncbi.nlm.nih.gov/pubmed/31189899
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-45028-y
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