Abstract
Structural and electronic properties of Sr n+1 Ti n O 3 n+1 ( n=1, 2, 3, ∞) are studied using first principles calculations. Differences in these properties of Sr n+1 Ti n O 3 n+1 are compared. There are two kinds of O in Sr n+1 Ti n O 3 n+1 from the structural point of view: one coordinated and two coordinated O. From analysis on the density of states projected to different atoms, the bonding nature is discussed. Although Ti–O bonds are mainly ionic when O atom is bonded with two Ti atoms, a certain covalent feature is clearly observed. When the O atom is bonded with only one Ti atom, the Ti–O bond is completely ionic. We also verified the interaction between Ti and O by analyzing the band decomposed charge densities.
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