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

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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Bibliographic Details
Main Authors: Sahar Pakdel, Mahdi Pourfath, J. J. Palacios
Format: Article
Language:English
Published: Beilstein-Institut 2018-03-01
Series:Beilstein Journal of Nanotechnology
Subjects:
antimonene
electronic structure
Sb few-layers
spin–orbit coupling (SOC)
topological material
Online Access:https://doi.org/10.3762/bjnano.9.94

Internet

https://doi.org/10.3762/bjnano.9.94

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