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

被引：15

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 50 条

[31] Quantum-chemical ab initio study of the crystal-field and charge transfer energies of nanocrystalline Y2O3: Eu3+
Wen, Jun
Hu, Liusen
Yin, Min
Xia, Shangda
CURRENT APPLIED PHYSICS, 2012, 12 (03) : 732 - 736
[32] First-Principles Calculations of Charge Transfer Transitions of Eu3+ in Y2O3 and Y2O2S
Takemura, Shota
Mishra, K. C.
Collins, J.
Ogasawara, Kazuyoshi
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 2020, 9 (06)
[33] An ab initio cluster-in-lattice model for the luminescence of K2NbOF5 crystal
Fragoso, Wallace D.
Donega, Celso de Mello
Longo, Ricardo L.
COMPUTATIONAL MATERIALS SCIENCE, 2006, 38 (02) : 410 - 417
[34] Theoretical studies on the pyridine-I-2 charge-transfer complex .1. Ab-initio calculations on I-2 and pyridine-I-2
Reiling, S
Besnard, M
Bopp, PA
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (24): : 4409 - 4415
[35] Core exciton energies of bulk MgO, Al2O3, and SiO2 from explicitly correlated ab initio cluster model calculations
Sousa, C
de Graaf, C
Illas, F
PHYSICAL REVIEW B, 2000, 62 (15) : 10013 - 10021
[36] Up-conversion luminescence enhancement and tunable emission color of Y2O3: Tm/Yb@Y2O3: Yb@Y2O3: Er/Yb multilayer thin films
Han, Qi
Yan, Tianpeng
Song, Yinglin
Wang, Yuxiao
Zhang, Xueru
JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 877
[37] Simulation of the charge transfer absorption of the H2O/O-2 van der Waals complex using high level ab initio calculations
Palmer, IJ
Brown, WB
Hillier, IH
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (09): : 3198 - 3204
[38] Charge-Transfer Energy in the Water-Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations
Belpassi, Leonardo
Reca, Michael L.
Tarantelli, Francesco
Roncaratti, Luiz F.
Pirani, Fernando
Cappelletti, David
Faure, Alexandre
Scribano, Yohann
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (37) : 13046 - 13058
[39] CHARGE-TRANSFER TYPE LUMINESCENCE OF YB3+ IONS IN YPO4,LAPO4,LUPO4 AND Y2O2S,LA2O2S,LU2O2S
NAKAZAWA, E
JOURNAL OF LUMINESCENCE, 1979, 18-9 (JAN) : 272 - 276
[40] Oxygen position in Pb(Mg1/3Nb2/3)O3 from ab initio cluster calculations
Kvyatkovskii, OE
FERROELECTRICS, 2004, 299 : 55 - 57

← 1 2 3 4 5 →