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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
materials science
Structure and properties of ilmenite from first principles
Physical Review B - Condensed Matter and Materials Physics, Volume 71, No. 7, Article 075202, Year 2005
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Description
The electron structure, magnetic, structural, and elastic properties of ilmenite (FeTiO 3) are computed within a hybrid density functional formalism. The computed properties are found to be very sensitive to the treatment of electronic exchange and correlation; Hartree-Fock and generalized gradient approximation calculations are performed for comparison. Within the hybrid formalism a qualitatively correct description of the ground-state electronic structure is obtained. Predicted geometric and elastic parameters are in close agreement with experiment as is the charge transfer excitation energy. The essential features of this functional are its treatment of the electronic self interaction and its reasonable estimate of the pair correlation energy of the doubly occupied Fe-d orbital. ©2005 The American Physical Society.
Authors & Co-Authors
Wilson, N. C.
Australia, Melbourne
Csiro Minerals
Australia, Melbourne
Rmit University
Muscat, J.
Australia, Melbourne
Csiro Minerals
United Kingdom, London,
Unilever
Mkhonto, Donald
South Africa, Sovenga
University of Limpopo
Ngoepe, Phuti Esrom
South Africa, Sovenga
University of Limpopo
Harrison, Nicholas M.
United Kingdom, London
Imperial College London
United Kingdom, Warrington
Daresbury Laboratory
Statistics
Citations: 106
Authors: 5
Affiliations: 6
Identifiers
Doi:
10.1103/PhysRevB.71.075202
ISSN:
10980121
e-ISSN:
1550235X
Study Approach
Quantitative