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Electronic properties of single-layer antimony: Tight-binding model, spin-orbit coupling, and the strength of effective Coulomb interactions

A. N. Rudenko, M. I. Katsnelson, and R. Roldán
Phys. Rev. B 95, 081407(R) – Published 22 February 2017

Abstract

The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic tight-binding model that offers an efficient and accurate description of single-particle electronic states in a wide spectral region up to the mid-UV. The strong (λ=0.34 eV) intra-atomic spin-orbit interaction plays a fundamental role in the band structure, leading to splitting of the valence band edge and to a significant reduction of the effective mass of the hole carriers. To obtain an effective many-body model of two-dimensional Sb we calculate the screened Coulomb interaction and provide numerical values for the on-site V¯00 (Hubbard) and intersite V¯ij interactions. We find that the screening effects originate predominantly from the 5p states, and are thus fully captured within the proposed tight-binding model. The leading kinetic and Coulomb energies are shown to be comparable in magnitude, |t01|/(V¯00V¯01)1.6, which suggests a strongly correlated character of 5p electrons in Sb. The results presented here provide an essential step toward the understanding and rational description of a variety of electronic properties of this two-dimensional material.

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  • Received 1 December 2016

DOI:https://doi.org/10.1103/PhysRevB.95.081407

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

A. N. Rudenko1,*, M. I. Katsnelson1, and R. Roldán2

  • 1Institute for Molecules and Materials, Radboud University, Heijendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands
  • 2Instituto de Ciencia de Materiales de Madrid, ICMM-CSIC, Cantoblanco, E-28049 Madrid, Spain

  • *a.rudenko@science.ru.nl

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Issue

Vol. 95, Iss. 8 — 15 February 2017

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