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

M. M. Kuklja; E. V. Stefanovich; E. A. Kotomin; A. I. Popov; R. González; Y. Chen

doi:10.1103/PhysRevB.59.1885

Ab initio and semiempirical calculations of H^- centers in mgo crystals

M. M. Kuklja
, E. V. Stefanovich
, E. A. Kotomin
, A. I. Popov
, R. González
, Y. Chen

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Latvia
Universidad Carlos III de Madrid
United States Department of Energy

Research output: Contribution to journal › Article › peer-review

20 Citations (Scopus)

Abstract

The atomic and electronic structure of (Formula presented) ions substituting for (Formula presented) 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 (Formula presented) centers in a series of ionic crystals. The HF simulations of (Formula presented) ion diffusion via direct interstitial hops along the [100] axis predict an activation energy of about 3 eV.

Original language	English
Pages (from-to)	1885-1890
Number of pages	6
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	59
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevB.59.1885
Publication status	Published - 1 Jan 1999

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10.1103/PhysRevB.59.1885

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title = "Ab initio and semiempirical calculations of H- centers in mgo crystals",

abstract = "The atomic and electronic structure of (Formula presented) ions substituting for (Formula presented) 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 (Formula presented) centers in a series of ionic crystals. The HF simulations of (Formula presented) ion diffusion via direct interstitial hops along the [100] axis predict an activation energy of about 3 eV.",

author = "Kuklja, \{M. M.\} and Stefanovich, \{E. V.\} and Kotomin, \{E. A.\} and Popov, \{A. I.\} and R. Gonz{\'a}lez and Y. Chen",

year = "1999",

month = jan,

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doi = "10.1103/PhysRevB.59.1885",

language = "English",

volume = "59",

pages = "1885--1890",

journal = "Physical Review B - Condensed Matter and Materials Physics",

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TY - JOUR

T1 - Ab initio and semiempirical calculations of H- centers in mgo crystals

AU - Kuklja, M. M.

AU - Stefanovich, E. V.

AU - Kotomin, E. A.

AU - Popov, A. I.

AU - González, R.

AU - Chen, Y.

PY - 1999/1/1

Y1 - 1999/1/1

N2 - The atomic and electronic structure of (Formula presented) ions substituting for (Formula presented) 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 (Formula presented) centers in a series of ionic crystals. The HF simulations of (Formula presented) ion diffusion via direct interstitial hops along the [100] axis predict an activation energy of about 3 eV.

AB - The atomic and electronic structure of (Formula presented) ions substituting for (Formula presented) 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 (Formula presented) centers in a series of ionic crystals. The HF simulations of (Formula presented) ion diffusion via direct interstitial hops along the [100] axis predict an activation energy of about 3 eV.

UR - https://www.scopus.com/pages/publications/0001037380

U2 - 10.1103/PhysRevB.59.1885

DO - 10.1103/PhysRevB.59.1885

M3 - Article

AN - SCOPUS:0001037380

SN - 1098-0121

VL - 59

SP - 1885

EP - 1890

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 3

ER -

Ab initio and semiempirical calculations of H^- centers in mgo crystals

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