Berlin 2024 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 29: Poster II

MM 29.5: Poster

Dienstag, 19. März 2024, 17:00–19:00, Poster B

Wannier orbital analysis: electronic structure characterization of transition metal diborides (TMB₂) by means of density functional theory — •Nebahat Bulut and Jens Kortus — TU Bergakademie Freiberg, Institute of Theoretical Physics, Germany

Wannier orbital analysis is an efficient way for understanding the electronic structure of materials. This work focuses on the electronic properties of transition metal diborides(TMB₂), using Wannier functions to investigate the contribution of the orbitals to the electronic bands in these compounds. The results of our research offer information on the nature of chemical bonding and electronic interaction in TMB₂, investigating the influence of transition metal d-orbitals and boron sp-orbitals on the electronic energy and band structure. The computational methods were employed to obtain maximally localized Wannier functions (MLWF) using both exciting-fluorine and Quantum Espresso density functional theory codes. In addition, the findings may take the attentions for designing technological devices in the field of catalytic, semiconductors, hard coatings, and thermoelectric materials applications.

Keywords: wannier otbitals; density functional theory; computational methods; transition metal diborides