Electronic structure of silver-deficient hexagonal AgB$_2$

Abstract

Electronic structure and cohesive properties of metastable hexagonal AgB_{2} and silver-deficient borides Ag_{0.875}B_{2} and Ag_{0.750}B_{2} were investigated by means of the projected augmented wave method in the framework of the density functional theory (VASP package). We found that the density of states at the Fermi level for nonstoichiometric diborides is almost constant within a range of vacancy content up to 25%. The formation energy of metal vacancies in silver diboride is the least among all 4d metal diborides, i.e. for AgB_{2} is possible to expect the wide homogeneity region.