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

• Sahar Pakdel,
• Mahdi Pourfath and
• J. J. Palacios

Beilstein J. Nanotechnol. 2018, 9, 1015–1023, doi:10.3762/bjnano.9.94

• 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. Keywords: antimonene; electronic structure; Sb few-layers; spin–orbit coupling (SOC); topological

• material; Introduction The topological character of topological materials (mostly insulators but also non-insulators) in most relevant cases originates from relativistic corrections that cannot be neglected in the Hamiltonian of heavy elements, more specifically from spin–orbit coupling (SOC). Such