Elastic and optical properties of zinc-blende CrSb and its effective mass  

作　　者：Sahar Rezaee Arash Boochani Masoud Majidiyan Atefeh Ghaderi Shahram Solaymani Mosayeb Naseri 

机构地区：[1]Department of Physics, College of Science,Islamic Azad University [2]Physics Department, Sabzevar Tarbiat Moallem University [3]Young Researchers and Elite Club, Islamic Azad University

出　　处：《Rare Metals》2014年第5期615-621,共7页稀有金属（英文版）

基　　金：financially supported by Islamic Azad University (No. 67154281), Kermanshah Branch, Kermanshah, Iran;jointly supported by the Simulation of Nano Physics Laboratory Center of Kermanshah Branch, Islamic Azad University

摘　　要：The elastic, optical, and effective mass properties of CrSb in zinc-blende（ZB） phase were investigated.The calculations were carried out using the full-potential linearized augmented plane wave plus local orbital according to the density functional theory. The results of elastic calculations by generalized gradient approximation and local density approximation approximations indicate that ZB CrSb is a ductile material and its Debye temperature is rather low. Band structure and density of state calculations introduce the ZB CrSb as a half-metal with spin polarization of100 %. In metal state, 16 th and 17 th bands cut off the Fermi level. Calculations study the effective mass, Fermi velocity,and Fermi surface at 16 th and 17 th bands. In continue,optical quantities such as dielectric function, energy loss function, and optical conductivity were investigated.The elastic, optical, and effective mass properties of CrSb in zinc-blende（ZB） phase were investigated.The calculations were carried out using the full-potential linearized augmented plane wave plus local orbital according to the density functional theory. The results of elastic calculations by generalized gradient approximation and local density approximation approximations indicate that ZB CrSb is a ductile material and its Debye temperature is rather low. Band structure and density of state calculations introduce the ZB CrSb as a half-metal with spin polarization of100 %. In metal state, 16 th and 17 th bands cut off the Fermi level. Calculations study the effective mass, Fermi velocity,and Fermi surface at 16 th and 17 th bands. In continue,optical quantities such as dielectric function, energy loss function, and optical conductivity were investigated.

关 键 词：HALF-METAL CrSb Elastic properties Optical properties 

分 类 号：O482[理学—固体物理]