First-principles periodic and semiempirical cyclic cluster calculations for single oxygen vacancies in crystalline Al2O3

Physica Status Solidi (B) Basic Research

Volumn 241, Issue 5, 2004, Pages 1032-1040

  Janetzko, Florian ^a   Evarestov, Robert A ^a,b   Bredow, Thomas ^a   Jug, Karl ^a  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

^b ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINA; ALUMINUM OXIDE; CALCULATIONS; COLOR CENTERS; OXYGEN VACANCIES;

COHESIVE ENERGIES; CYCLIC CLUSTER MODELS; DEFECT FORMATION ENERGIES; EXPERIMENTAL VALUES; FIRST PRINCIPLES; NEAREST NEIGHBORS; POSITIVELY CHARGED; RELAXATION EFFECT;

DENSITY FUNCTIONAL THEORY;

EID: 3142680530     PISSN: 03701972     EISSN: None     Source Type: Journal    
DOI: 10.1002/pssb.200301961     Document Type: Article

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