First principle study of structural,electronic and thermodynamic behavior of ternary intermetallic compound:CeMgTl  

作　　者：R.P.Singh 

机构地区：[1]Department of Physics,S.S.V.Degree College,Affiliated to C.C.S.University-Meerut,Hapur,U.P.India

出　　处：《Journal of Magnesium and Alloys》2014年第4期349-356,共8页镁合金学报（英文）

摘　　要：To study the structural,electronic and thermodynamic behavior of CeMgTl,full-potential linear augmented plane wave plus local orbital(FP-LAPW+lo)method has been used.The lattice parameters(a_(0),c_(0)),bulk modulus(B_(0))and its first order pressure derivative(B_(0)′)have been calculated for CeMgTl.Band structure and density of states histograms depicts that“5d”orbital electrons of Tl have dominant character in the electronic contribution to CeMgTl.Impact of the temperature and pressure on unit cell volume,bulk modulus,Debye temperature,Grüneisen parameter,specific heat and thermal expansion coefficient(α)have been studied in wide temperature range(0-300 K)and pressure range(0-15 GPa).

关 键 词：INTERMETALLICS Structural properties Electronic structure Thermodynamic properties 

分 类 号：TG1[金属学及工艺—金属学]