Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles

Pino D'Amico, Luis Agapito, Alessandra Catellani, Alice Ruini, Stefano Curtarolo, Marco Fornari, Marco Buongiorno Nardelli, and Arrigo Calzolari
Phys. Rev. B 94, 165166 – Published 26 October 2016

Abstract

The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing and degeneracies. Capitalizing on a recently developed pseudoatomic orbital projection technique, we exploit the exact tight-binding representation of the first-principles electronic structure for the purposes of (i) providing an efficient strategy to explore the full band structure En(k), (ii) computing the momentum operator differentiating directly the Hamiltonian, and (iii) calculating the imaginary part of the dielectric function. This enables us to determine the Boltzmann transport coefficients and the optical properties within the independent particle approximation. In addition, the local nature of the tight-binding representation facilitates the calculation of the ballistic transport within the Landauer theory for systems with hundreds of atoms. In order to validate our approach we study the multivalley band structure of CoSb3 and a large core-shell nanowire using the ACBN0 functional. In CoSb3 we point the many band minima contributing to the electronic transport that enhance the thermoelectric properties; for the core-shell nanowire we identify possible mechanisms for photo-current generation and justify the presence of protected transport channels in the wire.

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  • Received 19 August 2016

DOI:https://doi.org/10.1103/PhysRevB.94.165166

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Pino D'Amico1,2, Luis Agapito3,4, Alessandra Catellani2, Alice Ruini1,2, Stefano Curtarolo3,5, Marco Fornari3,6, Marco Buongiorno Nardelli3,7,*, and Arrigo Calzolari2,3,4,†

  • 1Dipartimento di Fisica, Informatica e Matematica, Universitá di Modena and Reggio Emilia, Via Campi 213/a, 41125 Modena, Italy
  • 2CNR-NANO Research Center S3, Via Campi 213/a, 41125 Modena, Italy
  • 3Center for Materials Genomics, Duke University, Durham, North Carolina 27708, USA
  • 4Department of Physics, University of North Texas, Denton, Texas 76203, USA
  • 5Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, North Carolina 27708, USA
  • 6Department of Physics, Central Michigan University and Science of Advanced Materials Program, Mt. Pleasant, Michigan 48859, USA
  • 7Department of Physics and Department of Chemistry, University of North Texas, Denton, Texas 76203, USA

  • *mbn@unt.edu
  • arrigo.calzolari@nano.cnr.it

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Issue

Vol. 94, Iss. 16 — 15 October 2016

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