Quasiparticle self-consistent GW band structure of CrN

Cheiwchanchamnangij, Tawinan; Lambrecht, Walter R.  L.

doi:10.1103/PhysRevB.101.085103

Title: Quasiparticle self-consistent $G W$ band structure of CrN

Journal Article · 04 February 2020 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.101.085103 · OSTI ID:1600492

Cheiwchanchamnangij, Tawinan ^[1];

^[2]

Mahidol Univ., Bangkok (Thailand)
Case Western Reserve Univ., Cleveland, OH (United States)

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.

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Research Organization:: Case Western Reserve Univ., Cleveland, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Thailand Research Fund (TRF)

Grant/Contract Number:: SC0008933; TRG5880134

OSTI ID:: 1600492

Alternate ID(s):: OSTI ID: 1599506

Journal Information:: Physical Review B, Vol. 101, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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