采用基于密度泛函理论的第一性原理计算方法研究了钙钛矿结构的BaHfO3和SrHfO3的基态性质,包括优化后的晶格常数、弹性常数、体弹性模量、剪切模量、态密度、能带结构和电荷密度.计算结果表明BaHfO3和SrHfO3具有比较大的体弹性模量,它们都是间接带隙的半导体材料,Ba或Sr原子与HfO3基团之间形成的化学键主要是离子键,而Hf原子与O原子之间形成的主要是共价键. The ground state properties of BaHfO3 and SrHfO3 in perovskite structures were investigated by first principles calculations based on density functional theory, including the optimized lattice constants, elastic constants, bulk modulus, shear modulus, density of states , Band structure and charge density.The calculated results show that BaHfO3 and SrHfO3 have relatively large bulk modulus, which are all indirect bandgap semiconductor materials. The chemical bonds formed between Ba or Sr atoms and HfO3 groups are mainly ionic bonds , While the Hf atom and O atom form the main covalent bond.