Electronic structure of the antiferromagnetic B1-structured FeO

Alfredsson, Maria and Price, G. David and Catlow, C. Richard A. and Parker, Steve C. and Orlando, R. and 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. (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)

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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
Additional information: ISI Document Delivery No.: 867QB Times Cited: 13 Cited Reference Count: 39
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 08 Sep 2008 14:20
Last Modified: 07 May 2014 15:27
Resource URI: https://kar.kent.ac.uk/id/eprint/4767 (The current URI for this page, for reference purposes)
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