Electronic structure of CrN: A comparison between different exchange correlation potentials

Abstract

We report a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+$U$, the Tran-Blaha modified Becke-Johnson, and hybrid functionals. In every case, our calculations show that the onset of magnetism in CrN should be accompanied by a gap opening. The experimentally found antiferromagnetic order always leads to an insulating behavior. Our results give further evidence that the Tran-Blaha functional is very useful for treating the electronic structure of correlated semiconductors allowing a parameter free description of the system. Hybrid functionals are also well capable of describing the electronic structure of CrN. The analysis of the system is complemented with our calculations of the thermopower that are in agreement with the experimental data.

References in corpus (7)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
• Localized Superconductivity in the Quantum-Critical Region of the Disorder-Driven Superconductor-Insulator Transition in TiN Thin Films
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN
• Evidence for a correlated insulator to antiferromagnetic metal transition in CrN
• Tunneling studies in a homogeneously disordered s-wave superconductor: NbN

Cited by in corpus (4)

• Structural stability and thermodynamics of CrN magnetic phases from ab initio and experiment
• Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
• Strain Fields and the Electronic Structure of Antiferromagnetic CrN
• All 3d electron-hole bilayers in CrN/MgO(111) multilayers