Semi-empirical calculations of the electronic and atomic structure of polarons and excitons in ABO3 perovskite crystals

R. I. Eglitis; E. A. Kotomin; G. Borstel; S. E. Kapphan; V. S. Vikhnin

doi:10.1016/S0927-0256(02)00429-9

Semi-empirical calculations of the electronic and atomic structure of polarons and excitons in ABO₃ perovskite crystals

R. I. Eglitis^*
, E. A. Kotomin
, G. Borstel
, S. E. Kapphan
, V. S. Vikhnin

^*Corresponding author for this work

Osnabrück University
Max Planck Institute for Solid State Research
Ioffe Physico-Technical Institute

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

48 Citations (Scopus)

Abstract

Our quantum chemical calculations performed by means of the intermediate neglect of differential overlap confirm the existence of the self-trapped electrons in KNbO₃, KTaO₃ and BaTiO₃ crystals. The relevant lattice relaxation energies are 0.21, 0.27 and 0.24 eV, whereas the optical absorption energies are 0.78, 0.75 and 0.69 eV, respectively. We suggest theoretical interpretation of the so-called green luminescence (2.2-2.3 eV) in ABO₃ perovskite crystals as a result of the recombination of electrons and holes forming the charge-transfer-vibronic-excitons. The calculated luminescence energies for SrTiO₃, BaTiO₃, KNbO₃ and KTaO₃ perovskite crystals are in a good agreement with the experimentally observed energies.

Original language	English
Pages (from-to)	81-86
Number of pages	6
Journal	Computational Materials Science
Volume	27
Issue number	1-2
DOIs	https://doi.org/10.1016/S0927-0256(02)00429-9
Publication status	Published - Mar 2003
Externally published	Yes
Event	E-MRS 2002, Symposium A - Strasbourg, France Duration: 18 Jun 2002 → 21 Jun 2002

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Keywords

ABO perovskites
Excitons
INDO method
Polarons

Access to Document

10.1016/S0927-0256(02)00429-9

Cite this

@article{16a8e1070d9843fc909ae86c6ba64354,

title = "Semi-empirical calculations of the electronic and atomic structure of polarons and excitons in ABO3 perovskite crystals",

abstract = "Our quantum chemical calculations performed by means of the intermediate neglect of differential overlap confirm the existence of the self-trapped electrons in KNbO3, KTaO3 and BaTiO3 crystals. The relevant lattice relaxation energies are 0.21, 0.27 and 0.24 eV, whereas the optical absorption energies are 0.78, 0.75 and 0.69 eV, respectively. We suggest theoretical interpretation of the so-called green luminescence (2.2-2.3 eV) in ABO3 perovskite crystals as a result of the recombination of electrons and holes forming the charge-transfer-vibronic-excitons. The calculated luminescence energies for SrTiO3, BaTiO3, KNbO3 and KTaO3 perovskite crystals are in a good agreement with the experimentally observed energies.",

keywords = "ABO perovskites, Excitons, INDO method, Polarons",

author = "Eglitis, \{R. I.\} and Kotomin, \{E. A.\} and G. Borstel and Kapphan, \{S. E.\} and Vikhnin, \{V. S.\}",

year = "2003",

month = mar,

doi = "10.1016/S0927-0256(02)00429-9",

language = "English",

volume = "27",

pages = "81--86",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

number = "1-2",

note = "E-MRS 2002, Symposium A ; Conference date: 18-06-2002 Through 21-06-2002",

}

TY - JOUR

T1 - Semi-empirical calculations of the electronic and atomic structure of polarons and excitons in ABO3 perovskite crystals

AU - Eglitis, R. I.

AU - Kotomin, E. A.

AU - Borstel, G.

AU - Kapphan, S. E.

AU - Vikhnin, V. S.

PY - 2003/3

Y1 - 2003/3

N2 - Our quantum chemical calculations performed by means of the intermediate neglect of differential overlap confirm the existence of the self-trapped electrons in KNbO3, KTaO3 and BaTiO3 crystals. The relevant lattice relaxation energies are 0.21, 0.27 and 0.24 eV, whereas the optical absorption energies are 0.78, 0.75 and 0.69 eV, respectively. We suggest theoretical interpretation of the so-called green luminescence (2.2-2.3 eV) in ABO3 perovskite crystals as a result of the recombination of electrons and holes forming the charge-transfer-vibronic-excitons. The calculated luminescence energies for SrTiO3, BaTiO3, KNbO3 and KTaO3 perovskite crystals are in a good agreement with the experimentally observed energies.

AB - Our quantum chemical calculations performed by means of the intermediate neglect of differential overlap confirm the existence of the self-trapped electrons in KNbO3, KTaO3 and BaTiO3 crystals. The relevant lattice relaxation energies are 0.21, 0.27 and 0.24 eV, whereas the optical absorption energies are 0.78, 0.75 and 0.69 eV, respectively. We suggest theoretical interpretation of the so-called green luminescence (2.2-2.3 eV) in ABO3 perovskite crystals as a result of the recombination of electrons and holes forming the charge-transfer-vibronic-excitons. The calculated luminescence energies for SrTiO3, BaTiO3, KNbO3 and KTaO3 perovskite crystals are in a good agreement with the experimentally observed energies.

KW - ABO perovskites

KW - Excitons

KW - INDO method

KW - Polarons

UR - https://www.scopus.com/pages/publications/0037370475

U2 - 10.1016/S0927-0256(02)00429-9

DO - 10.1016/S0927-0256(02)00429-9

M3 - Conference article

AN - SCOPUS:0037370475

SN - 0927-0256

VL - 27

SP - 81

EP - 86

JO - Computational Materials Science

JF - Computational Materials Science

IS - 1-2

T2 - E-MRS 2002, Symposium A

Y2 - 18 June 2002 through 21 June 2002

ER -