Quasiparticle self-consistent GW band structure of CrN

Tawinan CheiwchanchamnangijWalter R.L. LambrechtMahidol UniversityCase Western Reserve University2020-03-262020-03-262020-02-15Physical Review B. Vol.101, No.8 (2020)24699969246999502-s2.0-85079829268https://repository.li.mahidol.ac.th/handle/123456789/53710© 2020 American Physical Society. The band structures of CrN are calculated using the quasiparticle self-consistent GW approach in both the low-temperature antiferromagnetic (AFM) [110]2Pmna orthorhombic phase and in a hypothetical ferromagnetic phase representing the paramagnetic cubic state in a saturating magnetic field. A gap of about 1 eV is found in the AFM state, while the ferromagnetic band structure is found to be half metallic. Another hypothetical AFM-1 structure [001]1 is also considered and gives a smaller band gap. The orbital nature of the bands is studied and reveals a gap between Cr-d states, indicating a strongly correlated behavior. Optical dielectric functions are calculated from the interband transitions and compared to experimental data.Mahidol UniversityMaterials SciencePhysics and AstronomyQuasiparticle self-consistent GW band structure of CrNArticleSCOPUS10.1103/PhysRevB.101.085103