Accurate $abinitio$ tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles

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 pseudo-atomic orbital projection technique, we exploit the exact tight-binding representation of the first principles electronic structure for the purposes of (1) providing an efficient strategy to explore the full band structure $E_n(\mathbf{k})$, (2) computing the momentum operator differentiating directly the Hamiltonian, and (3) 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 multi-valley band structure of CoSb${}_3$ and a large core-shell nanowire using the ACBN0 functional. In CoSb${}_3$ 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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Cited by in corpus (8)

• Plasmonic properties of refractory titanium nitride
• Thermoelectricity in correlated narrow-gap semiconductors
• Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard $U$ Corrections from ACBN0
• An efficient method for computing the electronic transport properties of a multi-terminal system
• Extracting band structure characteristics of GaSb/InAs core-shell nanowires from thermoelectric properties
• Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and effcient framework
• Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles
• Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems