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MM: Fachverband Metall- und Materialphysik

MM 62: Developement of Calculation Methods III

MM 62.2: Talk

Thursday, March 21, 2024, 16:00–16:15, C 264

Finite temperature electronic structure calculations for heavy element tetrahedral semiconductors using a dynamic tight-binding model — •Shaoming Zhang, Martin Schwade, and David A. Egger — Physics Department, TUM School of Natural Sciences, Technical University of Munich, Germany

Performing first-principles calculations of electronic properties at finite temperatures typically involves a substantial computational effort. Recent advancements in machine learning force-field molecular dynamics have expanded our ability to simulate large systems over longer timescales. But accurately computing the electronic structure in large, thermally disordered materials, particularly with non-negligible spin-orbit coupling effects when heavy elements are involved, remains difficult. To tackle these computational challenges, our approach adapts the tight-binding formalism for enhanced efficiency. Central to our method[1] is the use of hybrid-orbital basis functions, along with the incorporation of spin-orbit coupling. This yields a dynamic tight-binding model defined by a small set of parameters, optimized through density functional theory calculations. We show that our model is able to describe the temperature-dependent electronic properties of tetrahedral semiconductors with heavy elements, demonstrating alignment with first-principles results.

[1] M. Schwade, M. J. Schilcher, C. Reverón Baecker, M. Grumet, D. A. Egger, arXiv:2308.08897 [cond-mat.mtrl-sci] (2023)

Keywords: First-principles tight-binding; Tetrahedral semiconductors; Spin-orbit coupling; Finite-temperature calculations