Premium
The Electronic Structures, Born Effective Charges, and Interatomic Force Constants in BaMO 3 (M = Ti, Zr, Hf, Sn): A Comparative First‐Principles Study
Author(s) -
Xie L.,
Zhu J.
Publication year - 2012
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2012.05371.x
Subject(s) - dipole , chemistry , electronic structure , interatomic potential , density functional theory , force constant , perovskite (structure) , range (aeronautics) , charge (physics) , chemical physics , condensed matter physics , crystallography , materials science , molecular dynamics , computational chemistry , physics , molecule , organic chemistry , quantum mechanics , composite material
The electronic structures, Born effective charges ( BEC ), and interatomic force constants of BaMO 3 (M = Ti, Zr, Hf, Sn) in the cubic perovskite structure are computed using first‐principles density functional theory. Comparison with the M aximally‐localized W annier function description of the electronic structures for BaTiO 3 shows that the change of a single constituent (Ti to Zr, Hf, and Sn) has pronounce effects on the orbital hybridizations with the oxygen, with significant implications for the nature of the BEC anomalous of the compounds. Examination of the real‐space interatomic force constants shows that the key interatomic interactions are strongly dependent on the constituent's dynamical effective charge and the very delicate compensation between the short‐range interactions and long‐range dipole–dipole interactions gives rise to the ferroelectric structural instabilities.