Electronic structure and X-ray photoelectron spectra of YNi4B compound

The electronic structure of the tern ary Y Ni4 B compoun d, crystalli zin g in the hexagonal CeCo4 B structure ( P 6= m m m space group ), was studied by X -ray photo electron spectroscopy and ab initio calculations. Core levels and the valence band were investigated. T he X- ray photo electron spectroscopy valence band is compared with that obtained from ab initi o calculations. The valence band spectrum at the Fermi level exhibits the domination of the Ni( 3 d ) states, which are hybridized with 4d states of Y and 2p states of B. The theoretical electronic specific heat coeffcient Û derived from N ( E F ) is about 11.33 mJ /(mol K 2 ) for exp erimental lattice parameters. T he calculated bulk modulus is B 0 = 1 :61632 Mbar