Year: 2025
Type: article
Abstract: We theoretically investigate the physical properties of the magnetic van der Waals material GdGaI. Using first-principles calculations, we compute the phonon dispersion of GdGaI and show no imaginary phonons, suggesting that phonon-driven phase transitions are unlikely to occur in GdGaI. Our band calculation reveals that the electronic bands near the Fermi energy are composed of Gd 5d and Ga 4p orbitals. We construct a tight-binding model that incorporates the Gd 5d and Ga 4p orbitals to investigate the magnetic structure. We introduce Kondo coupling between electrons in Gd 5d orbitals and localized spins in Gd 4f orbitals and present the modified band structure when localized spins form a magnetic order characterized by three q vectors that connect the valence and conduction bands. We discuss the origin of the spin order based on the Ruderman-Kittel-Kasuya-Yosida mechanism and suggest that Coulomb interactions acting on electrons near the Fermi level can contribute to the ordering of localized spins.
DOI: 10.1103/pt6l-xvlx
Authors: Tatsuya Kaneko, Ryota Mizuno, Shu Kamiyama, Hideo Miyamoto, Masayuki Ochi
Institution: The University of Osaka
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Awards: 多体波動関数に基づく次世代第一原理計算手法の確立, Real and reciprocal spacetime imaging of many-body excitons and quantum phase control, Correlated electronic states and photoinduced phenomena in bilayer systems, Theory of preformed pair states and nonequilibrium dynamics in materials with strong-coupling excitonic condensation, Creation of unconventional high temperature superconductors through manifestation of multilayer Hubbard models
OpenAlex ID: W4417474369