Publication: Quasiparticle self-consistent GW band structure of CrN
Issued Date
2020-02-15
Resource Type
ISSN
24699969
24699950
24699950
Other identifier(s)
2-s2.0-85079829268
Rights
Mahidol University
Rights Holder(s)
SCOPUS
Bibliographic Citation
Physical Review B. Vol.101, No.8 (2020)
Suggested Citation
Tawinan Cheiwchanchamnangij, Walter R.L. Lambrecht Quasiparticle self-consistent GW band structure of CrN. Physical Review B. Vol.101, No.8 (2020). doi:10.1103/PhysRevB.101.085103 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/53710
Research Projects
Organizational Units
Authors
Journal Issue
Thesis
Title
Quasiparticle self-consistent GW band structure of CrN
Other Contributor(s)
Abstract
© 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.