Elastic and optical properties of zinc-blende CrSb and its effective mass
来源期刊：Rare Metals2014年第5期
论文作者：Sahar Rezaee Arash Boochani Masoud Majidiyan Atefeh Ghaderi Shahram Solaymani Mosayeb Naseri
文章页码：615 - 621
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.
Sahar Rezaee1，Arash Boochani1，Masoud Majidiyan2，Atefeh Ghaderi3，Shahram Solaymani3，Mosayeb Naseri1
1. Department of Physics, College of Science,Islamic Azad University2. Physics Department, Sabzevar Tarbiat Moallem University3. Young Researchers and Elite Club, 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.
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