Electronic Structure and X-Ray Photoelectron Spectra of YNi4B Compound

Abstract

The electronic structure of the ternary YNi 4 B compound, crystallizing in the hexagonal CeCo 4 B structure (P6/mmm space group), was studied by X-ray photoelectron spectroscopy and ab initio calculations. Core levels and the valence band were investigated. The X-ray photoelectron spectroscopy valence band is compared with that obtained from ab initio calculations. The valence band spectrum at the Fermi level exhibits the domination of the Ni(3d) states, which are hybridized with 4d states ofY and 2p states of B. The theoretical electronic specific heat coefficient derived from N(E F ) is about 11.33 mJ/(mol K 2 ) for experimental lattice parameters. The calculated bulk modulus is B 0 = 1.61632 Mbar.