S 53 Shein, I. R. Electronic structure of silver-deficient hexagonal AgB2 / I. R. Shein, N. I. Medvedeva, A. L. Ivanovskii // arXiv.org, e-Print Archive, Condensed Matter. - 2004. - 6 pp. : il. - Bibliogr. : p. 3 (26 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): СТРУКТУРА ЭЛЕКТРОННАЯ -- БОРИД СЕРЕБРА -- НЕСТЕХИОМЕТРИЯ Аннотация: Electronic structure and cohesive properties of metastable hexagonal AgB2 and silver-deficient borides Ag0.875B2 and Ag0.750B2 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 AgB2 is possible to expect the wide homogeneity region |