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Опубликовано 1999-01-15 Опубликовано на SciPeople2009-09-15 15:31:16 ЖурналPhysical Review B

Ab initio and semiempirical calculations of H- centers in MgO crystals

M.M. Kuklja, E.V. Stefanovich, E.A. Kotomin, A.I. Popov, R. Gonzalez, and Y. Chen / Anatoli Popov

Phys. Rev. B 59, 1885 - 1890 (1999)

Аннотация The atomic and electronic structure of H- ions substituting for O2- ions in regular sites in MgO crystals are calculated using an ab initio Hartree-Fock (HF) cluster approach and its semiempirical version, intermediate neglect of the differential overlap. The theoretical optical absorption energy is predicted to be 10 eV, which is supported by analysis of experimental data for the H- centers in a series of ionic crystals. The HF simulations of H- ion diffusion via direct interstitial hops along the [100] axis predict an activation energy of about 3 eV.