Abstract
We have performed first-principles electronic structural calculations to investigate the nature and origin of ferromagnetism in Ti 1-x Co x O 2 with cobalt concentrations x being 0.0625 and 0.125 in the interesting experimental range. In x being 0.125, when all possible arrangements of two Co atoms within a large supercell are considered, the clustering of Co atoms at nearst-neighbour Ti sites is energetically preferred. Also the interplay between clustering and exchange interactions in Co -doped anatase TiO 2 is discussed. It is predicted that the exchange coupling constant increases up to a value corresponding to lower Co concentrations by decreasing the distance between Co atoms.
Published Version
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