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• W1996143089 abstract "The electronic structures of nonmagnetic LaMO3 and LaMO2.875 (M = Ti, V, Cr, Mn, Fe, Co, Ni) have been calculated within both the standard GGA and the GGA + U frameworks, and the corresponding energetics for oxygen-vacancy formation were evaluated. The oxygen-vacancy formation modifies the positions of the atoms beyond the nearest neighbors, donating electrons mainly to the adjacent M atoms. However, the extent of the donation localization varies with the M species, changing the displacement directions of the adjacent M atoms. Such findings can be understood on the basis of the electronic structures, and roughly correlated with the 3rd ionization energies of M and La, signaling the validation of the ionic models in the present species. The vacancy formation energy evaluated at both computational levels generally decreases with the increasing M atomic number." @default.
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• W1996143089 date "2011-03-01" @default.
• W1996143089 modified "2023-09-23" @default.
• W1996143089 title "Oxygen-vacancy formation in LaMO3 (M= Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA +U levels" @default.
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• W1996143089 doi "https://doi.org/10.1016/j.commatsci.2011.01.018" @default.
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