Model of Y2O3-Yb charge-transfer luminescence based on ab initio cluster calculations

被引：16

作者：

Krasikov, D. N. ^{[1
]}

Scherbinin, A. V. ^{[2
]}

Vasil'ev, A. N. ^{[1
]}

Kamenskikh, I. A. ^{[1
]}

Mikhailin, V. V. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Phys, Moscow 119992, Russia

[2] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119992, Russia

来源：

JOURNAL OF LUMINESCENCE | 2008年 / 128卷 / 11期

关键词：

charge-transfer luminescence; sesquioxide; ab initio; Hartree-Fock; embedded cluster; hole localization;

D O I：

10.1016/j.jlumin.2008.04.001

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Theoretical description of the charge-transfer state arising in Y2O3-Yb crystal after excitation is proposed on the basis of ab initio embedded cluster calculations. The best agreement with experimental data was obtained for a hole localized on a 2p orbitals of one of the oxygen ions surrounding the Yb3+ ion. Parameters of the charge-transfer luminescence such as Stokes shift, maxima of the absorption and emission bands and radiative lifetime obtained from the ab initio calculations are in fair agreement with the experimental data. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：1748 / 1752

页数：5

共 21 条

[1] On the bond length change upon 4f1 → 5d1 excitations in eightfold coordination:: CaF2:Ce3+ cubic defects [J].

Barandiaran, Zoila ;

Seijo, Luis .

THEORETICAL CHEMISTRY ACCOUNTS, 2006, 116 (4-5) :505-508

[2] GAUSSIAN-BASIS SETS FOR CALCULATION OF SPIN-DENSITIES IN 1ST-ROW ATOMS [J].

CHIPMAN, DM .

THEORETICA CHIMICA ACTA, 1989, 76 (02) :73-84

[3] Prospects for first-principle calculations of scintillator properties [J].

Derenzo, SE ;

Weber, MJ .

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 1999, 422 (1-3) :111-118

[4] ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR THE RARE-EARTH ELEMENTS [J].

DOLG, M ;

STOLL, H ;

SAVIN, A ;

PREUSS, H .

THEORETICA CHIMICA ACTA, 1989, 75 (03) :173-194

[5] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE RARE-EARTH ELEMENTS [J].

DOLG, M ;

STOLL, H ;

PREUSS, H .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (03) :1730-1734

[6] Modeling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals [J].

Gavartin, JL ;

Sushko, PV ;

Shluger, AL .

PHYSICAL REVIEW B, 2003, 67 (03)

[7]

GRANOVSKY AA, PC GAMES 7 0

[8]

HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI [10.1063/1.448975, 10.1063/1.448799, 10.1063/1.448800]

[9] CHARGE-TRANSFER EFFECTS ON LUMINESCENT PROPERTIES OF EU3+ IN OXYSULFIDES [J].

HOSHINA, T ;

IMANAGA, S ;

YOKONO, S .

JOURNAL OF LUMINESCENCE, 1977, 15 (04) :455-471

[10] First-principles calculations for the cooperative transitions of Yb3+ dimer clusters in Y3Al5O12 and Y2O3 crystals -: art. no. 024705 [J].

Ishii, T .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (02)

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