Electronic Energy Structure of Substoichiometric Molybdenum Carbides in Different Crystallographic Modifications

Abstract

In terms of the multiple scattering theory using the crystalline muffin-tin potential and taking into account the local distortion of the lattice the electronic structure of stoichiometric and nonstoichiometric molybdenum carbides MoCl-, for x = 0, 0.17, and 0.33 in cubic NaCl and hexagonal WC crystal structures is calculated. As the concentration of the carbon vacancies increases "atomization" of 2p states of carbon and growth of the Mo-Mo interaction take place. At the same time a new maximum of the electron density of states (DOS)

Electron Energy Structure of Boron Nitride and Diamond. Similarities and Distinctions

“…The electron energy distribution N ( E ) , i.e. the electron density of states (DOS) function, that determines the electronic properties of the substance, was calculated using the so-called local coherent potential method of multiple scattering, offered by Gyorffy [6, 71 for alloys and developed for other substances [8,91. The electronic DOS for BN or diamond can be written using the retarded Green function…”