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MA: Fachverband Magnetismus

MA 58: Computational Magnetism II

MA 58.9: Vortrag

Freitag, 13. März 2026, 11:45–12:00, POT/0151

A Computational Framework for Bare and Interacting Longitudinal Susceptibility in Magnetic Materials — •Rohit Pathak¹, Vladislav Borisov^1,2, Mikhail I. Katsnelson^2,3, Anna Delin^4,5, and Olle Eriksson^1,2 — ¹Uppsala University, Sweden — ²Wallenberg Initiative Materials Science for Sustainability, Uppsala, Sweden — ³Radboud University, Netherlands — ⁴KTH Royal Institute of Technology, Sweden — ⁵Wallenberg Initiative Materials Science for Sustainability, Stockholm, Sweden

We present a computational framework for calculating the non-interacting and interacting spin susceptibilities in magnetic materials using the Relativistic Spin-Polarized Toolkit (RSPt) [1]. The ground-state electronic structure is obtained from self-consistent DFT calculations, followed by the computation of site-resolved Matsubara Green’s functions, whose convolution yields the bare susceptibility. The interacting χ^zz is evaluated by solving the ADA–TDDFT Dyson equation K = (1 − XU)⁻¹ X, based on previously developed theory [2]. Applications to bcc Cr, BaFe₂As₂, and FeSe show that the calculated χ(q) peaks reproduce the known magnetic ordering vectors. This framework enables systematic exploration of spin-density-wave phenomena in correlated electron systems.

[1] J. M. Wills, M. Alouani, P. Andersson, A. Delin, O. Eriksson, and O. Grechnyev, Full-Potential Electronic Structure Method (Springer, 2010).

[2] M. I. Katsnelson and A. I. Lichtenstein, J. Phys.: Condens. Matter 16, 7439 (2004).

Keywords: Spin density wave; Static Bare Susceptibility; Longitudinal Spin Susceptibility