Structural,electronic and elastic properties of YCu from first principles
来源期刊：JOURNAL OF RARE EARTHS2009年第4期
论文作者：S.U G.U R.Ellialtio F.Soyalp M.
Key words：YCu,electronic band structure,density of states,elastic constants,bulk modulus,ab initio; rare earths;
Abstract: The structural,electronic and elastic properties of YCu compound in the B2 (CsC1) phase were investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA).The electronic density of states (DOS) obtained in this way accorded well with the results of a recent study utilizing the full-potential iinearized augmented plane wave (FLAPW) method.We also found that the density of d-states at the Fermi energy was low.The calculated equilibrium properties such as lattice constant,bulk modulus and its first derivative,and the elastic constants were in good agreement with experimental and theoretical results.
S.U1，G.U1，R.Ellialtio2，F.Soyalp3，M.4
(1.g)ur(g;
2.g)lu(g;
3.Department of Physics,Yuzuncu Yd University,Zeve Kampusu,Van,65080 Turkey;
4.C)ivi(g)
Abstract:The structural,electronic and elastic properties of YCu compound in the B2 (CsC1) phase were investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA).The electronic density of states (DOS) obtained in this way accorded well with the results of a recent study utilizing the full-potential iinearized augmented plane wave (FLAPW) method.We also found that the density of d-states at the Fermi energy was low.The calculated equilibrium properties such as lattice constant,bulk modulus and its first derivative,and the elastic constants were in good agreement with experimental and theoretical results.
Key words:YCu,electronic band structure,density of states,elastic constants,bulk modulus,ab initio; rare earths;
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