skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Quasiparticle self-consistent G W 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:
 [1]; ORCiD logo [2]
  1. Mahidol Univ., Bangkok (Thailand)
  2. 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. https://doi.org/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 = {2020},
month = {2}
}

Journal Article:

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Antiferromagnetic Structure of CrN
journal, February 1960


Electronic structure of CrN: A borderline Mott insulator
journal, January 2009


Experimental invalidation of phase-transition-induced elastic softening in CrN
journal, August 2012


Synthesis of TiN, VN, and CrN from Ammonolysis of TiS2, VS2, and Cr2S3
journal, November 1997

  • Subramanya Herle, P.; Hegde, M. S.; Vasathacharya, N. Y.
  • Journal of Solid State Chemistry, Vol. 134, Issue 1
  • DOI: 10.1006/jssc.1997.7554

Electronic and magnetic phase diagram of Cr 1 x V x N
journal, December 2010


Magnetic and optical properties of the InCrN system
journal, August 2005

  • Anderson, P. A.; Kinsey, R. J.; Durbin, S. M.
  • Journal of Applied Physics, Vol. 98, Issue 4
  • DOI: 10.1063/1.1993753

Metal/semiconductor phase transition in chromium nitride(001) grown by rf-plasma-assisted molecular-beam epitaxy
journal, December 2004

  • Constantin, Costel; Haider, Muhammad B.; Ingram, David
  • Applied Physics Letters, Vol. 85, Issue 26
  • DOI: 10.1063/1.1836878

Band gap in epitaxial NaCl-structure CrN(001) layers
journal, May 2002

  • Gall, D.; Shin, C. -S.; Haasch, R. T.
  • Journal of Applied Physics, Vol. 91, Issue 9
  • DOI: 10.1063/1.1466528

Epitaxial suppression of the metal-insulator transition in CrN
journal, August 2011


Variable-range hopping conduction in epitaxial CrN(001)
journal, April 2011


Surface morphological evolution of epitaxial CrN(001) layers
journal, September 2005

  • Frederick, J. R.; Gall, D.
  • Journal of Applied Physics, Vol. 98, Issue 5
  • DOI: 10.1063/1.2035307

Growth of epitaxial CrN on MgO(001): Role of deposition angle on surface morphological evolution
journal, January 2006


Evidence for a Correlated Insulator to Antiferromagnetic Metal Transition in CrN
journal, June 2010


CrN electronic structure and vibrational modes: An optical analysis
journal, July 2010


Infrared study of the magnetostructural phase transition in correlated CrN
journal, November 2016


Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN
journal, November 2010


Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
journal, January 2018


Mott gapping in 3 d A B O 3 perovskites without Mott-Hubbard interelectronic repulsion energy U
journal, July 2019


Origin of band gaps in 3d perovskite oxides
journal, April 2019


Reduction of the bulk modulus at high pressure in CrN
journal, October 2009

  • Rivadulla, Francisco; Bañobre-López, Manuel; Quintela, Camilo X.
  • Nature Materials, Vol. 8, Issue 12
  • DOI: 10.1038/nmat2549

Competition between magnetic and structural transitions in CrN
journal, March 1999


Magnetic Stress as a Driving Force of Structural Distortions: The Case of CrN
journal, December 2000


Equation of state of paramagnetic CrN from ab initio molecular dynamics
journal, April 2012


Vibrational free energy and phase stability of paramagnetic and antiferromagnetic CrN from ab initio molecular dynamics
journal, May 2014


Structural stability and thermodynamics of CrN magnetic phases from ab initio calculations and experiment
journal, November 2014


Exchange interactions in paramagnetic amorphous and disordered crystalline CrN -based systems
journal, August 2013


A comparative study of transport properties in polycrystalline and epitaxial chromium nitride films
journal, January 2013

  • Duan, X. F.; Mi, W. B.; Guo, Z. B.
  • Journal of Applied Physics, Vol. 113, Issue 2
  • DOI: 10.1063/1.4772682

Electronic structure of CrN: A comparison between different exchange correlation potentials
journal, June 2012


Conducting states caused by a surface electric dipole in CrN(001) very thin films
journal, February 2013


Insights into the atomic and electronic structure triggered by ordered nitrogen vacancies in CrN
journal, January 2013


Role of N defects in paramagnetic CrN at finite temperatures from first principles
journal, March 2015


Strain fields and electronic structure of antiferromagnetic CrN
journal, September 2017


Energetics and electronic structure of native point defects in antiferromagnetic CrN
journal, December 2018


Quasiparticle Self-Consistent G W Theory
journal, June 2006


Quasiparticle self-consistent G W method: A basis for the independent-particle approximation
journal, October 2007


Inhomogeneous Electron Gas
journal, November 1964


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


A local exchange-correlation potential for the spin polarized case. i
journal, July 1972


Fusion of the LAPW and LMTO methods: The augmented plane wave plus muffin-tin orbital method
journal, March 2010


Nonsingular Hankel functions as a new basis for electronic structure calculations
journal, June 1998

  • Bott, E.; Methfessel, M.; Krabs, W.
  • Journal of Mathematical Physics, Vol. 39, Issue 6
  • DOI: 10.1063/1.532437

Projector augmented-wave method
journal, December 1994


Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995


Ab Initio Prediction of Conduction Band Spin Splitting in Zinc Blende Semiconductors
journal, March 2006


Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package
journal, March 2016

  • Deguchi, Daiki; Sato, Kazunori; Kino, Hiori
  • Japanese Journal of Applied Physics, Vol. 55, Issue 5
  • DOI: 10.7567/JJAP.55.051201

Questaal: A package of electronic structure methods based on the linear muffin-tin orbital technique
journal, April 2020

  • Pashov, Dimitar; Acharya, Swagata; Lambrecht, Walter R. L.
  • Computer Physics Communications, Vol. 249
  • DOI: 10.1016/j.cpc.2019.107065