期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3631948
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资金
- Carnegie Institute of Technology
- (U.S.) Department of Energy (DOE), Office of Science [DE-SC0004031]
The properties of the d-band structure of the transition metal atom in cubic LaBO3 and SrBO3 perovskites (where B = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) and their dependence on strain, d-band filling, and oxidation state were investigated using density functional theory calculations and atom-projected density of states. The strain dependence of the d-band width is shown to depend systematically on the size of the B atom. We show that the transition metal d-band width and center are linearly correlated with each other in agreement with a rectangular band model. A simple matrix element formalism based on the solid state table can readily predict the strain dependence of the d-band width. (C) 2011 American Institute of Physics. [doi:10.1063/1.3631948]
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