A self-adaptive first-principles approach for magnetic excited states

• DOI: 10.1007/s44214-023-00041-1
• Publication Date: 2023-12-04T03:01:37Z
• Authors: Zefeng Cai; Ke Wang; Yong Xu; Su-Huai Wei; Ben Xu
• Keywords: 0301 basic medicine; 0303 health sciences; Atomic physics. Constitution and properties of matter; QC170-197

Abstract The profound impact of excited magnetic states on the intricate interplay between electron and lattice behaviors in materials is a topic great interest. Unfortunately, despite significant strides that have been made first-principles methods, accurately tracking these phenomena remains challenging elusive task. crux challenge lies before us centered task characterizing configuration an state, utilizing first-principle approach firmly rooted ground state system. We propose versatile self-adaptive spin-constrained density functional theory formalism. By iteratively optimizing constraining field alongside wave function during energy minimization, we are able to obtain accurate potential surface captures longitudinal transverse variations magnetization itinerant ferromagnetic Fe. Moreover, this technique allows identify subtle coupling moments other degrees freedom by variation, providing new insights into interactions, electronic band structure, phonon dispersion curves single-layered $\mathrm{CrI} _{3}$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>CrI</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:math> . This methodology represents breakthrough our ability probe complex multifaceted properties systems.