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“School of Nano-Sciences”

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Paper   IPM / Nano-Sciences / 15410
School of Nano Science
  Title:   An implementation of spin-orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi
1.  Sahar Pakdel
2.  Mahdi Pourfath
3.  J. J. Palacios
  Status:   Published
  Vol.:  9
  Year:  2018
  Pages:   1015
  Supported by:  IPM
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 allelectron basis sets, where the full nodal structure is present in the basis elements, the results are in good agreement with well-established implementations such as VASP. For more practical pseudopotential basis sets, which lack nodal structure, an ad-hoc increase of the effective nuclear potential helps to capture all relevant band structure variations induced by SOC. In this work, the non-relativistic or scalar-relativistic Kohn-Sham Hamiltonian is obtained from the CRYSTAL code and the SOC term is added a posteriori. As an example, we apply this method to the Bi(111) monolayer, a paradigmatic 2D topological insulator, and to mono- and multilayer Sb(111) (also known as antimonene), the former being a trivial semiconductor and the latter a topological semimetal featuring topologically protected surface states.

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