Key Laboratory of Functional Inorganic Material Chemistry (Heilongjiang University), Ministry of Education, Heilongjiang University, Harbin 150080, People's Republic of China.
J Phys Condens Matter. 2010 Mar 31;22(12):125501. doi: 10.1088/0953-8984/22/12/125501. Epub 2010 Mar 8.
The electronic properties and ferroelectric transition behaviors of three AVO(3) (A = Sr, Ba, and Pb) compounds are investigated by first-principles density functional theory (FP-DFT) in combination with soft-mode theory. The band structures and projection density of states (PDOS) confirm that the bonding properties of SrVO(3) and BaVO(3) are rather similar to each other, but different to that of PbVO(3). The bonding differences determine the ferroelectric transition behaviors of these compounds. For SrVO(3) and BaVO(3), no ferroelectric instability is observed and they possess cubic structures. The covalent interactions of Pb-O pairs are very important for the ferroelectric instability of PbVO(3). In comparison to PbTiO(3), we found that the V-O interactions further enhance the ferroelectric instability of PbVO(3), and therefore PbVO(3) shows a much larger tetragonal distortion than PbTiO(3).
采用第一性原理密度泛函理论（FP-DFT）结合软模理论，研究了三种 AVO(3)（A=Sr、Ba 和 Pb）化合物的电子性质和铁电相变行为。能带结构和投影态密度（PDOS）证实，SrVO(3)和 BaVO(3)的键合性质彼此非常相似，但与 PbVO(3)的键合性质不同。键合差异决定了这些化合物的铁电相变行为。对于 SrVO(3)和 BaVO(3)，没有观察到铁电不稳定性，它们具有立方结构。Pb-O 对的共价相互作用对于 PbVO(3)的铁电不稳定性非常重要。与 PbTiO(3)相比，我们发现 V-O 相互作用进一步增强了 PbVO(3)的铁电不稳定性，因此 PbVO(3)表现出比 PbTiO(3)更大的四方畸变。
