Standard

Li-doping effect on the energy structure of KTaO3. / Tupitsyn, I.; Deineka, A.; Trepakov, V.; Jastrabik, L.; Kapphan, S.

In: Ferroelectrics, Vol. 237, No. 1-4, 01.01.2000, p. 9-16.

Research output: Contribution to journal › Article › peer-review

Harvard

Tupitsyn, I, Deineka, A, Trepakov, V, Jastrabik, L & Kapphan, S 2000, 'Li-doping effect on the energy structure of KTaO3', Ferroelectrics, vol. 237, no. 1-4, pp. 9-16. https://doi.org/10.1080/00150190008216226

APA

Tupitsyn, I., Deineka, A., Trepakov, V., Jastrabik, L., & Kapphan, S. (2000). Li-doping effect on the energy structure of KTaO3. Ferroelectrics, 237(1-4), 9-16. https://doi.org/10.1080/00150190008216226

Vancouver

Tupitsyn I, Deineka A, Trepakov V, Jastrabik L, Kapphan S. Li-doping effect on the energy structure of KTaO3. Ferroelectrics. 2000 Jan 1;237(1-4):9-16. https://doi.org/10.1080/00150190008216226

Author

Tupitsyn, I. ; Deineka, A. ; Trepakov, V. ; Jastrabik, L. ; Kapphan, S. / Li-doping effect on the energy structure of KTaO3. In: Ferroelectrics. 2000 ; Vol. 237, No. 1-4. pp. 9-16.

BibTeX

@article{82442c6fa34a4ce08c4cba88aeb96e87,
title = "Li-doping effect on the energy structure of KTaO3",
abstract = "The electronic structure calculation of pure and Li doped potassium tantalate KTaO3 (KTO) is performed by first-principle CASTEP code [l] and INDO (Semiempirical Hatree-Fock) methods. In ab initio calculations (CASTEP) based on density functional theory (DFT) the plane wave (PW) basis and ab initio pseudopotentials have been used. DFT method was applied to define the off-center displacement of Li+ ions, substituted for K in KTO and displacements of nearest neighboring O2- ions. These DFT calculations have been made for supercell included 2x2x2 primitive cells of KTO. To investigate the electronic structure of KTaO3:Li(KTL) near the top of the valence band and the bottom of the conduction band the supercell 4x4x4 and INDO methods were used. Two split local states at the top of the valence band of KTL have been found. The origin of these levels is related with the small displacements O2- ions situated nearby with Li off centers.",
keywords = "Ktao, Li energy structure, Localized states",
author = "I. Tupitsyn and A. Deineka and V. Trepakov and L. Jastrabik and S. Kapphan",
year = "2000",
month = jan,
day = "1",
doi = "10.1080/00150190008216226",
language = "English",
volume = "237",
pages = "9--16",
journal = "Ferroelectrics",
issn = "0015-0193",
publisher = "Taylor & Francis",
number = "1-4",

}

RIS

TY - JOUR

T1 - Li-doping effect on the energy structure of KTaO3

AU - Tupitsyn, I.

AU - Deineka, A.

AU - Trepakov, V.

AU - Jastrabik, L.

AU - Kapphan, S.

PY - 2000/1/1

Y1 - 2000/1/1

N2 - The electronic structure calculation of pure and Li doped potassium tantalate KTaO3 (KTO) is performed by first-principle CASTEP code [l] and INDO (Semiempirical Hatree-Fock) methods. In ab initio calculations (CASTEP) based on density functional theory (DFT) the plane wave (PW) basis and ab initio pseudopotentials have been used. DFT method was applied to define the off-center displacement of Li+ ions, substituted for K in KTO and displacements of nearest neighboring O2- ions. These DFT calculations have been made for supercell included 2x2x2 primitive cells of KTO. To investigate the electronic structure of KTaO3:Li(KTL) near the top of the valence band and the bottom of the conduction band the supercell 4x4x4 and INDO methods were used. Two split local states at the top of the valence band of KTL have been found. The origin of these levels is related with the small displacements O2- ions situated nearby with Li off centers.

AB - The electronic structure calculation of pure and Li doped potassium tantalate KTaO3 (KTO) is performed by first-principle CASTEP code [l] and INDO (Semiempirical Hatree-Fock) methods. In ab initio calculations (CASTEP) based on density functional theory (DFT) the plane wave (PW) basis and ab initio pseudopotentials have been used. DFT method was applied to define the off-center displacement of Li+ ions, substituted for K in KTO and displacements of nearest neighboring O2- ions. These DFT calculations have been made for supercell included 2x2x2 primitive cells of KTO. To investigate the electronic structure of KTaO3:Li(KTL) near the top of the valence band and the bottom of the conduction band the supercell 4x4x4 and INDO methods were used. Two split local states at the top of the valence band of KTL have been found. The origin of these levels is related with the small displacements O2- ions situated nearby with Li off centers.

KW - Ktao

KW - Li energy structure

KW - Localized states

UR - http://www.scopus.com/inward/record.url?scp=0033712811&partnerID=8YFLogxK

U2 - 10.1080/00150190008216226

DO - 10.1080/00150190008216226

M3 - Article

AN - SCOPUS:0033712811

VL - 237

SP - 9

EP - 16

JO - Ferroelectrics

JF - Ferroelectrics

SN - 0015-0193

IS - 1-4

ER -

ID: 49761513