Quasiparticle excitation energies for the [ital F]-center defect in LiCl

Journal Article · Wed Mar 15 04:00:00 EST 1995 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.51.7464· OSTI ID:6584408

Surh, M P ^[1]; Chacham, H ^[2]; Louie, S G ^[3]

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1. Lawrence Livermore National Laboratory, University of California, Livermore, California 94551 (United States)
2. Departamento de Fisica, Instituto de Ciecias, Exatas, Universidade Federal de Minas Gerais, Caixa Postal 702, 30161 Belo Horizonte (Brazil)
3. Department of Physics, University of California, Berkeley, California 94720 (United States) Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)

The electronic excitation energies of an [ital F]-center defect in a LiCl crystal are calculated in the [ital GW] quasiparticle approximation. The halogen vacancy constituting the [ital F] center is modeled in a supercell geometry that includes equilibrium lattice relaxation corrections to the defect energies. The dynamically screened Coulomb interaction, used in constructing the quasiparticle self-energy, is taken in the generalized plasmon-pole approximation using a model for the static dielectric screening. Excitations from the bound 1[ital s] state to conduction band critical points at [ital X], [ital L], and along [Lambda] are calculated to have energies of 5.7, 4.5, and 5.0 eV, respectively, compared to experimental absorption peaks at 5.8, 4.5, and 5.0 eV. The lowest energy, intradefect level excitation shows the effect of an electron-hole interaction that is not explicitly included in the single-particle [ital GW] self-energy. This contribution is approximated, yielding a calculated energy for the fundamental absorption band of 3.4 eV, as compared to experimental observations of 3.1--3.3 eV.

• DOE Contract Number: AC03-76SF00098
• OSTI ID: 6584408
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 51:12; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALKALI METAL COMPOUNDS
ANALYTICAL SOLUTION
CHLORIDES
CHLORINE COMPOUNDS
COLOR CENTERS
COULOMB FIELD
COUPLING
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELECTRIC FIELDS
ELECTRON-HOLE COUPLING
ENERGY-LEVEL TRANSITIONS
EXCITATION
F CENTERS
HALIDES
HALOGEN COMPOUNDS
LITHIUM CHLORIDES
LITHIUM COMPOUNDS
LITHIUM HALIDES
POINT DEFECTS
QUASI PARTICLES
VACANCIES