四方晶相SrHfO3弹性性质电子结构和光学性质的第一性原理计算.pdf

Applied Physics 应用物理, 2011, 1, 65-69 doi:10.4236/app.2011.12010 Published Online July 2011 (/journal/app/) First-Principles Calculations of Elastic, Electronic and Optical Properties of Tetragonal SrHfO Crystal 3 Jiangang Ding, Liping Feng, Qijun Liu, Zhengtang Liu State Key Lab of Solidification Processing, Northwestern Polytechnical University, Xi’an Email: dianerliu@ Received: Mar. 30th, 2011; revised: May 25th, 2011; accepted: May 26th, 2011. Abstract: Structural parameters, elastic properties, electronic structure and optical properties of t-SrHfO3 have been investigated using the plane waves ultrasoft pseudopotential technique based on the density func- tional theory (DFT). The calculated lattice parameters are in good agreement with the experimental data and the calculated elastic constants show that t-SrHfO3 is elastically stable. The calculated results of electronic structure show t-SrHfO3 belongs to direct band gap perovskite composite oxides with the band gap of 3.39 eV. The optical linear response functions of t-SrHfO3 as a function of photon energy were obtained including the complex dielectric function, complex of refractive, reflectivity, absorption coefficients, loss function and complex conductivity function from (100) and (001) directions. The static dielectric constants are 3.69 and 3.73, the refractivity indices are 1.92 and 1.93 from (100) and (001) directions, respectively. The calculated optical properties of t-SrHfO3 show an optical anisotropy in the components of polarization directions (100) and (001), which offer a theoretical basis for the applications of t-SrHfO3. Keywords: Tetragonal SrHfO3; Elastic Properties; Electro