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MA: Fachverband Magnetismus

MA 17: Computational Magnetism II

MA 17.8: Talk

Tuesday, March 19, 2024, 11:30–11:45, EB 202

Translationally Invariant Formalism for the Computation of Orbital Magnetization — •Seung-Ju Hong and Cheol-Hwan Park — Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea

The computation of orbital magnetization [1,2] is implemented in various codes, such as Wannier90 and Wannierberri. However, for an accurate computation, there are some remaining practical issues. One of the issues is the violation of translational invariance in the finite difference formula, that is, the results change under lattice vector translation of selected atoms or arbitrary translation of the whole system.

Recently, a translationally invariant formalism for the position matrix elements was developed [3]. In this talk, we will discuss the extension of translational invariance of the other Wannier matrix elements needed for the computation of orbital magnetization. The results show that the convergence is much better with the translationally invariant formulae and, thus, demonstrate that the use of translationally invariant formalism is necessary for the accurate computation of orbital magnetization.

[1] T. Thonhauser, Davide Ceresoli, David Vanderbilt, and R. Resta, Phys. Rev. Lett. 95, 137205 [2] M. G. Lopez, David Vanderbilt, T. Thonhauser, and Ivo Souza, Phys. Rev. B 85, 014435 [3] J.-M. Lihm, M. Ghim, and C.-H. Park, *Accurate calculation of position matrix elements for Wannier interpolation, Part 1: translational invariance,* Wanner 2022 Developers Meeting, Trieste, Italy (2022). https://indico.ictp.it/event/9851/

Keywords: orbtial magnetization; wannier; translation invariance