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

Yu F. Zhukovskii; Eugene A. Kotomin; R. M. Nieminen; J. T. Devreese; A. Stashans

doi:10.1117/12.266527

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

Yu F. Zhukovskii
, Eugene A. Kotomin
, R. M. Nieminen
, J. T. Devreese
, A. Stashans

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

University of Latvia
Aalto University
University of Antwerp
Uppsala University

Research output: Contribution to journal › Conference article › peer-review

2 Citations (Scopus)

Abstract

The semi-empirical INDO method has been applied to the calculations of the bound hole small-radius polarons in corundum. Results for optimized atomic and electronic structure using two different approaches (molecular cluster and periodic, supercell model) are critically compared. Both models find that two-site configurations of bound hole polarons have the lowest energy (which does not exclude existence of one-site polarons also characterized by essential relaxation energies). Experimental ENDOR data on V_Mg defects are discussed in the light of the calculations.

Original language	English
Pages (from-to)	153-158
Number of pages	6
Journal	Proceedings of SPIE - The International Society for Optical Engineering
Volume	2967
DOIs	https://doi.org/10.1117/12.266527
Publication status	Published - 1997
Event	Optical Inorganic Dielectric Materials and Devices - Riga, Latvia Duration: 26 Aug 1996 → 26 Aug 1996

Keywords

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

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10.1117/12.266527

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@article{ae0cacb3d4f34da7959174e44248f60e,

title = "Quantum chemical simulations of bound hold polarons (V Mg centers) in corundum crystals",

abstract = "The semi-empirical INDO method has been applied to the calculations of the bound hole small-radius polarons in corundum. Results for optimized atomic and electronic structure using two different approaches (molecular cluster and periodic, supercell model) are critically compared. Both models find that two-site configurations of bound hole polarons have the lowest energy (which does not exclude existence of one-site polarons also characterized by essential relaxation energies). Experimental ENDOR data on VMg defects are discussed in the light of the calculations.",

keywords = "Bound hole polarons, Cluster and supercell models, Crystalline corundum, Semi-empirical INDO method",

author = "Zhukovskii, \{Yu F.\} and Kotomin, \{Eugene A.\} and Nieminen, \{R. M.\} and Devreese, \{J. T.\} and A. Stashans",

year = "1997",

doi = "10.1117/12.266527",

language = "English",

volume = "2967",

pages = "153--158",

journal = "Proceedings of SPIE - The International Society for Optical Engineering",

issn = "0277-786X",

publisher = "SPIE",

note = "Optical Inorganic Dielectric Materials and Devices ; Conference date: 26-08-1996 Through 26-08-1996",

}

TY - JOUR

T1 - Quantum chemical simulations of bound hold polarons (V Mg centers) in corundum crystals

AU - Zhukovskii, Yu F.

AU - Kotomin, Eugene A.

AU - Nieminen, R. M.

AU - Devreese, J. T.

AU - Stashans, A.

PY - 1997

Y1 - 1997

N2 - The semi-empirical INDO method has been applied to the calculations of the bound hole small-radius polarons in corundum. Results for optimized atomic and electronic structure using two different approaches (molecular cluster and periodic, supercell model) are critically compared. Both models find that two-site configurations of bound hole polarons have the lowest energy (which does not exclude existence of one-site polarons also characterized by essential relaxation energies). Experimental ENDOR data on VMg defects are discussed in the light of the calculations.

AB - The semi-empirical INDO method has been applied to the calculations of the bound hole small-radius polarons in corundum. Results for optimized atomic and electronic structure using two different approaches (molecular cluster and periodic, supercell model) are critically compared. Both models find that two-site configurations of bound hole polarons have the lowest energy (which does not exclude existence of one-site polarons also characterized by essential relaxation energies). Experimental ENDOR data on VMg defects are discussed in the light of the calculations.

KW - Bound hole polarons

KW - Cluster and supercell models

KW - Crystalline corundum

KW - Semi-empirical INDO method

UR - https://www.scopus.com/pages/publications/0346029403

U2 - 10.1117/12.266527

DO - 10.1117/12.266527

M3 - Conference article

AN - SCOPUS:0346029403

SN - 0277-786X

VL - 2967

SP - 153

EP - 158

JO - Proceedings of SPIE - The International Society for Optical Engineering

JF - Proceedings of SPIE - The International Society for Optical Engineering

T2 - Optical Inorganic Dielectric Materials and Devices

Y2 - 26 August 1996 through 26 August 1996

ER -

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

Abstract

Keywords

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