Quantum chemical simulations of bound hold polarons (V Mg centers) in corundum crystals

Proceedings of SPIE - The International Society for Optical Engineering

Volumn 2967, Issue , 1997, Pages 153-158

  Zhukovskii, Yu F ^a,b   Kotomin, Eugene A ^a   Nieminen, R M ^b   Devreese, J T ^c   Stashans, A ^a,d  

^a UNIVERSITY OF LATVIA   (Latvia)

^b AALTO UNIVERSITY   (Finland)

^c UNIVERSITY OF ANTWERP   (Belgium)

^d UPPSALA UNIVERSITY   (Sweden)

Author keywords

Bound hole polarons; Cluster and supercell models; Crystalline corundum; Semi empirical INDO method

Indexed keywords

CORUNDUM; CRYSTAL ATOMIC STRUCTURE; CRYSTALLINE MATERIALS; ELECTRONIC STRUCTURE; HEMATITE; POLARONS;

BOUND HOLE POLARONS; CLUSTER AND SUPERCELL MODELS; CORUNDUM CRYSTALS; CRYSTALLINE CORUNDUM; MOLECULAR CLUSTERS; QUANTUM CHEMICAL SIMULATIONS; RELAXATION ENERGIES; SEMI-EMPIRICAL INDO METHOD;

DIELECTRIC MATERIALS;

EID: 0346029403     PISSN: 0277786X     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1117/12.266527     Document Type: Conference Paper

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