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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 1: Focus Session I: Ferroics - Domains and Domain Walls

KFM 1.7: Vortrag

Dienstag, 28. September 2021, 12:15–12:30, H2

Understanding the Electronic Structure of Lacunar Spinels GaM₄X₈ by ab initio Multi-Configurational Calculations — •Thorben Petersen, Liviu Hozoi, and Ulrich Rößler — Institute for Theoretical Solid State Physics, Leibniz IFW Dresden, Germany

Generally, transition-metal based compounds show a large manifold of structural motifs that are based on molecular-like lattices which often lead to strong correlations due to the sharing of the valence electrons between multiple transition metal centers [1]. In particular, lacunar spinels of the formula GaM₄X₈ (A=Ga; M=V, Nb, Ta; X=S, Se) are a representative class of such materials and have shown to exhibit various electronic and magnetic properties [2]. In this study, we apply ab initio multi-reference methods in the framework of CASSCF to understand the underlying electronic configuration of these materials. This will allow for the calculation of excited states that can be compared to experimentally available RIXS data of GaTa₄Se₈ [3]. In addition, a thorough analysis of the electronic structure will path the way towards modeling inter-site couplings and associated magnetic properties of this material class.

[1] R. L. Dally et al., Phys. Rev. B 102, 014410 (2020). [2] I. Kézsmárki et al., Nat. Mater. 14, 11, 1116 (2015). [3] M. Y. Jeong et al., Nat. Commun. 8, 782 (2017).