Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations  

作　　者：刘俊 陈立 刘宇 董会宁 郑瑞伦 

机构地区：[1]Institute of Applied Physics,Chongqing University of Posts and Telecommunications [2]College of Physics,Southwest University

出　　处：《Chinese Physics B》2010年第3期439-444,共6页中国物理B（英文版）

基　　金：Project supported by Chongqing Natural Science Foundation (Grant Nos. CSTC2007BB4391,CSTC2007BB2448,CSTC2007BB4385 and CSTC2008BB4083);Chongqing Science and Technology Foundation (Grant Nos. kj060515 andkj080518)

摘　　要：s The geometrical structures of Cd0.75TM0.25Se （TM = Ti, V, Cr and Mn） are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange-correlation function based on density functional theory. Cd0.75TM0.25Se （TM =Ti and V） are found to have high spin-polarization near 100% at the Fermi level. Cd0.75TM0.25Se （TM = Cr and Mn） are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely ＋100%. The supercell magnetic moments of Cd0.75Cr0.25Se and Cdo.75Mno.25Se are 4.00 and 5.00 μB, which arise mainly from Cr-ions and Mnions, respectively. The half-metallicity of Cdo.75Cro.25Se is more stable than that of Cd0.75Mn0.25Se. The electronic structures of Cr-ions and Mn-ions are Cr eg2↑t22g↑ and Mn e2 3 ↑t23g↑, respectively.s The geometrical structures of Cd0.75TM0.25Se （TM = Ti, V, Cr and Mn） are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange-correlation function based on density functional theory. Cd0.75TM0.25Se （TM =Ti and V） are found to have high spin-polarization near 100% at the Fermi level. Cd0.75TM0.25Se （TM = Cr and Mn） are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely ＋100%. The supercell magnetic moments of Cd0.75Cr0.25Se and Cdo.75Mno.25Se are 4.00 and 5.00 μB, which arise mainly from Cr-ions and Mnions, respectively. The half-metallicity of Cdo.75Cro.25Se is more stable than that of Cd0.75Mn0.25Se. The electronic structures of Cr-ions and Mn-ions are Cr eg2↑t22g↑ and Mn e2 3 ↑t23g↑, respectively.

关 键 词：HALF-METALLICITY electric and magnetic properties supercell magnetic moments 

分 类 号：O469[理学—凝聚态物理]