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Electronic structure of the antiferromagnetic B1-structured FeO

Alfredsson, Maria, Price, G. David, Catlow, C. Richard A., Parker, Steve C., Orlando, R., Brodholt, John P. (2004) Electronic structure of the antiferromagnetic B1-structured FeO. Physical Review B: Condensed Matter and Materials Physics, 70 (16). ISSN 0163-1829. (doi:10.1103/PhysRevB.70.165111) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:4767)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://link.aps.org/abstract/PRB/v70/e165111

Abstract

Density functional theory (DFT) famously fails to correctly describe the electronic band structure of Mott insulators, such as FeO. Here, we present calculations on the structural, elastic, and electronic properties of antiferromagnetic, NaCl-structured (B1) FeO, employing hybrid functionals that combine fractions of the Becke and Fock exchange in combination with the Lee-Yang-Parr correlation functional. We find that in detail different properties of FeO require the inclusion of different amounts of Fock exchange in order for the simulation to reproduce the experimental values, correctly, e.g., geometry, band gap, and elastic constant; but in general between 30%-60% Fock-exchange gives a good description of lattice parameters, bulk modulus as well as the electronic structure, and this approach is therefore an alternative to the LDA+U method that has traditionally been used in the past.

Item Type: Article
DOI/Identification number: 10.1103/PhysRevB.70.165111
Additional information: ISI Document Delivery No.: 867QB Times Cited: 13 Cited Reference Count: 39
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Maria Alfredsson
Date Deposited: 08 Sep 2008 14:20 UTC
Last Modified: 16 Nov 2021 09:43 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/4767 (The current URI for this page, for reference purposes)

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