Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 24, Issue 32, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/0953-8984/24/32/325504
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Funding
- EPSRC [EP/I029907/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/I029907/1] Funding Source: researchfish
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The electronic and magnetic properties of the transition metal sesqui-oxides Cr2O3, Ti2O3, and Fe2O3 have been calculated using the screened exchange (sX) hybrid density functional. This functional is found to give a band structure, bandgap, and magnetic moment in better agreement with experiment than the local density approximation (LDA) or the LDA + U methods. Ti2O3 is found to be a spin-paired insulator with a bandgap of 0.22 eV in the Ti d orbitals. Cr2O3 in its anti-ferromagnetic phase is an intermediate charge transfer Mott-Hubbard insulator with an indirect bandgap of 3.31 eV. Fe2O3, with anti-ferromagnetic order, is found to be a wide bandgap charge transfer semiconductor with a 2.41 eV gap. Interestingly sX outperforms the HSE functional for the bandgaps of these oxides.
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