Quasiparticle self-consistent band structure of CrN
Abstract
The band structures of CrN are calculated using the quasiparticle self-consistent GW approach in both the low-temperature antiferromagnetic (AFM) [110]2 Pmna 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 further 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. Here, optical dielectric functions are calculated from the interband transitions and compared to experimental data.
- Authors:
-
[2]
- Mahidol Univ., Bangkok (Thailand)
- Case Western Reserve Univ., Cleveland, OH (United States)
- Publication Date:
- Research Org.:
- Case Western Reserve Univ., Cleveland, OH (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Thailand Research Fund (TRF)
- OSTI Identifier:
- 1600492
- Alternate Identifier(s):
- OSTI ID: 1599506
- Grant/Contract Number:
- SC0008933; TRG5880134
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 101; Journal Issue: 8; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CrN; electronic structure; first-principles; quasiparticle; GW
Citation Formats
Cheiwchanchamnangij, Tawinan, and Lambrecht, Walter R. L. Quasiparticle self-consistent GW band structure of CrN. United States: N. p., 2020.
Web. doi:10.1103/PhysRevB.101.085103.
Cheiwchanchamnangij, Tawinan, & Lambrecht, Walter R. L. Quasiparticle self-consistent GW band structure of CrN. United States. https://doi.org/10.1103/PhysRevB.101.085103
Cheiwchanchamnangij, Tawinan, and Lambrecht, Walter R. L. Tue .
"Quasiparticle self-consistent GW band structure of CrN". United States. https://doi.org/10.1103/PhysRevB.101.085103. https://www.osti.gov/servlets/purl/1600492.
@article{osti_1600492,
title = {Quasiparticle self-consistent GW band structure of CrN},
author = {Cheiwchanchamnangij, Tawinan and Lambrecht, Walter R. L.},
abstractNote = {The band structures of CrN are calculated using the quasiparticle self-consistent GW approach in both the low-temperature antiferromagnetic (AFM) [110]2 Pmna 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 further 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. Here, optical dielectric functions are calculated from the interband transitions and compared to experimental data.},
doi = {10.1103/PhysRevB.101.085103},
journal = {Physical Review B},
number = 8,
volume = 101,
place = {United States},
year = {Tue Feb 04 00:00:00 EST 2020},
month = {Tue Feb 04 00:00:00 EST 2020}
}
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