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An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi

We present an implementation of spin–orbit coupling (SOC) for density functional theory band structure calculations that makes use of Gaussian basis sets. It is based on the explicit evaluation of SOC matrix elements, both the radial and angular parts. For all-electron basis sets, where the full nod...

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Detaylı Bibliyografya
Yayımlandı:Beilstein J Nanotechnol
Asıl Yazarlar: Pakdel, Sahar, Pourfath, Mahdi, Palacios, J J
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: Beilstein-Institut 2018
Konular:
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC5905249/
https://ncbi.nlm.nih.gov/pubmed/29719753
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjnano.9.94
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