First-principles study on the electronic structure and elastic properties of YCu, DyCu and YAg

Abstract

The electronic structure and elastic properties of YCu, YAg, and DyCu were studied by full-potential linearized augmented plane wave method (FP⊥APW) on the basis of the density functional theory (DFT). The generalized gradient approximation (GGA) is applied for YCu. YAg, and the LDA+U is applied for DyCu. The density of states at the Fermi energy, NF), are 1.08, 1.09, and 1.04 states/(eV unit cell) for YCu, YAg and DyCu, respectively. The elastic constants were calculated. The values for Pugh's criterion are 2.30,2.05 and 3.00 for YCu, DyCu and YAg, respectively. All of them are larger than 1.75, indicating the ductile manner of these materials. The calculated value of the anisotropy is close to 1, indicating highly isotropic behavior. © 2008 The Japan Institute of Metals.