2022/01/19 by Shigeo Tomita, Satoshi Tomita, DaPeng Yao +4
Engineering · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Condensed Matter Physics #Computer science #Condensed matter physics #Engineering #Molecule #Multiferroics and related materials #Physics #Quantum mechanics #State (computer science) #Topological Materials and Phenomena #Topology (electrical circuits) #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/9.0000317
published as AIP Advances 12, 035331 (2022) · to appear in AIP advances
arxiv created 2022/01/19 · openalex publication_date 2022/03/01 · arxiv updated 2022/03/22 · openalex created_date 2022/04/03 · openalex updated_date 2026/08/06
We study the electronic state of an inverse spinel compound MnMg2O4 based on first-principles calculations. The high-spin state is realized in Mn ions on the diamond lattice, resulting in that this material is found to be a half-metallic semimetal with the minority spin-gap about 3eV, and also with line nodes in the Brillouin zone. The intrinsic anomalous Hall conductivity (AHC) is also computed as a function of the chemical potential of the system assuming the rigid band structure, and is found to exhibit a peak structure with a maximum value of 200 S/cm at only 15 meV above the Fermi level. The relation between the large AHC and Berry curvature in the Brillouin zone is also discussed.