The Structural, Electronic and Elastic Properties, and the Raman Spectra of Orthorhombic CaSnO_(3) through First Principles Calculations  

作　　者：A.Yangthaisong 

机构地区：[1]Computational Materials and Device Physics Group,Department of Physics,Faculty of Science,Ubon Ratchathani University,Ubonratchathani 34190,Thailand

出　　处：《Chinese Physics Letters》2013年第7期157-161,共5页中国物理快报（英文版）

基　　金：Supported by the National Nanotechnology Center(NANOTEC);National Science and Technology Development Agency(NSTDA);Ministry of Science and Technology,Thailand,through its Computational Nanoscience Consortium(CNC).

摘　　要：First principles calculations based on the density functional theory of the electronic structure,elastic and lattice vibrational properties of orthorhombic CaSnO_(3) are carried out using standard functional approximation and density functional perturbation theory.The results show that CaSnO_(3) is an insulator with an indirect local density approximation and generalized gradient approximation gap of 3.10(2.69)eV.In addition,the Raman vibration modes of CaSnO_(3) are determined by the calculated phonon frequencies at the gamma point,where the prominent peaks of the Raman spectra of CaSnO_(3) coinciding with the calculated frequencies can be assigned.

关 键 词：theory. APPROXIMATION ELASTIC 

分 类 号：O17[理学—数学]