TY - JOUR
T1 - Born effective charges of Barium Titanate
T2 - Band by band decomposition and sensitivity to structural features
AU - Ghosez, Philippe
AU - Gonze, Xavier
AU - Lambin, Philippe
AU - Michenaud, Jean-Pierre
PY - 1995
Y1 - 1995
N2 - The Born effective charge tensors of barium titanate have been calculated for each of its four phases. Large effective charges of Ti and O, also predicted by shell-model calculations and made plausible by a simplified model, reflect the partly covalent character of the chemical bond. A band-by-band decomposition confirms that orbital hybridization is not restricted to Ti and O atoms but also involves Ba, which appears more covalent than generally assumed. Our calculations reveal a strong dependence of the effective charges on the atomic positions contrasting with a relative insensitivity on isotropic volume changes.
AB - The Born effective charge tensors of barium titanate have been calculated for each of its four phases. Large effective charges of Ti and O, also predicted by shell-model calculations and made plausible by a simplified model, reflect the partly covalent character of the chemical bond. A band-by-band decomposition confirms that orbital hybridization is not restricted to Ti and O atoms but also involves Ba, which appears more covalent than generally assumed. Our calculations reveal a strong dependence of the effective charges on the atomic positions contrasting with a relative insensitivity on isotropic volume changes.
U2 - 10.1103/PhysRevB.51.6765
DO - 10.1103/PhysRevB.51.6765
M3 - Article
SN - 0163-1829
VL - 51
SP - 6765
EP - 6768
JO - Physical review. B, Condensed matter
JF - Physical review. B, Condensed matter
IS - 10
ER -