Calculation of Structure Peroperties of SrHfO3 in tetragonal phase

The ABO3 perovskite type oxides have potentials to be attractive-functional materials because of their various unique properties. Among them, alkaline rare-earth hafnates, (AHfO3, A = Ba, Sr, or Ca) have been reported [1] as promising candidates asscintillators used in -ray imaging fields, such as positron emissiontomography. Besides, SrHfO3 is a promising candidate high-k dielectric oxide for the next generation of CMOS devices, due to its good physical and electrical properties [2]. SrHfO3 that adopts the orthorhombic Pnma type perovskite structure under ambient conditions undergoes structural transitions to the cubic perovskite structure at elevated temperatures.In this article, we studied the compound structure properties for example lattice constant, bulk module, compressibility, volume optimization in tetragonal phase ofSrHfO3 Ceramic . Calculations on this structure have been carried out using a Pseudo-Potential Method, in framework density functional perturbation theory, DFT, by using Espresso package[3-6]. A good agreement was obtained compared to the other results[7,8].

Keywords:

density functional theory , Pseudo-Potential , lattice constant , , bulk module