First principle calculation of structural, elastic and electronic properties of XHfO3(X=Ba, Sr)
第一性原理计算XHfO3(X=Ba, Sr)的结构、弹性和电子特性

Perovskite-type BaHfO3 and SrHfO3 are studied using the first principle density functional method. The lattice parameters, elastic constants, bulk and shear moduli, density of states, band structures and charge densities of BaHfO3 and SrHfO3 are calculated after structural relaxation. The calculation results show that both BaHfO3 and SrHfO3 are indirect semiconductors with relatively higher bulk moduli. In the unit cell, the ionic bond is formed between Sr (Ba) atom and HfO3, while the covalent bond is formed between Hf atom and O atom.