First principle study on phase stability and electronic structure of YCu

The phase stability and electronic structure of YCu were studied by self-consistent full-potential linearized augmented plane wave method (FP_LAPW) on the basis of the density functional theory (DFT). The calculated equilibrium volumes are 41.963 and 173.21 angstrom(3) for B2 and B27 structures respectively, which are in good agreement with the experimental values. The total energy of the B27 phase is about 0.03 eV lower than that of the B2 phase. The formation energies are - 1.173 and -1.204 eV for B2 and B27 structures respectively. The density of state at the Fermi energy, N(E-F), is 1.08 states/eV for B2 phase and 0.92 states/eV for B27 phase, respectively. These results indicate that the B27 phase is the thermodynamic ground state equilibrium phase of YCu at low temperatures, as observed experimentally. However, our calculations also predict that a pressure-induced B27 to B2 phase transition exists in YCu. (c) 2007 Elsevier B.V. All rights reserved.