Journal
MATERIALS RESEARCH EXPRESS
Volume 4, Issue 12, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/aa9e9f
Keywords
TiO2; electronic structure; magnetic properties; Curie temperature
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The effect of dopage and co-dopage with vanadium and manganese on the structural, the electronic and the magnetic properties of TiO2 is studied using ab initio calculations. The calculations are based on the Korringa-Kohn-Rostoker method combined with the coherent potential approach, employing the local density approximation (LDA). The density of states are plotted in the energy diagram for different concentrations of dopants. The magnetic moments and half-metallic character of the doped compounds are investigated and the mechanism of exchange interaction is determined. In addition, the Curie temperature is given for different concentrations.
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