Optical spectra of MgO:Cr3+ and MgO:V2+ and their pressure-induced shifts

被引：15

作者：

Ma, DP

Ellis, DE

机构：

[1] NORTHWESTERN UNIV, DEPT PHYS & ASTRON, EVANSTON, IL 60208 USA

[2] CHENGDU UNIV SCI & TECHNOL, DEPT PHYS, CHENGDU 610065, PEOPLES R CHINA

[3] ACAD SINICA, INT CTR MAT PHYS, SHENYANG 110015, PEOPLES R CHINA

来源：

JOURNAL OF LUMINESCENCE | 1997年 / 71卷 / 04期

关键词：

crystal field theory; lattice relaxation; density functional theory; transition metal impurity; optical absorption; MgO:Cr3+; MgO:V2+;

D O I：

10.1016/S0022-2313(97)00003-3

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The R line and U band optical spectra of substitutional Cr3+ and V2+ in MgO have been calculated at normal pressure, and their pressure-induced shifts have been determined by use of the semi-empirical crystal-field (CF) theory and the first-principles SCF embedded-cluster discrete variational (DV-X alpha) method. Local lattice relaxations around the impurity ion have been determined to high precision by matching theoretical to experimental spectra. The excellent agreement between crystal-field, SCF, and experimental results verifies the proposed dependence of CF parameters upon pressure, and shows that the SCF approach can be used with confidence in cases where insufficient data are available for semiempirical fitting.

引用

页码：329 / 339

页数：11

共 51 条

[1] HOW DO THE ELECTRONIC-PROPERTIES OF D9 IMPURITIES DEPEND ON METAL-LIGAND DISTANCES - APPLICATION TO NI+, CU2+ AND AG2+ SYSTEMS [J].

ARAMBURU, JA ;

MORENO, M ;

BARRIUSO, MT .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (46) :9089-9112

[2] EFFICIENT NUMERICAL MULTICENTER BASIS SET FOR MOLECULAR-ORBITAL CALCULATIONS - APPLICATION TO FECL4 [J].

AVERILL, FW ;

ELLIS, DE .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) :6412-6418

[3] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].

Baerends, E. J. ;

Ellis, D. E. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :41-51

[4] CALCULATIONS OF STATIC DISTORTION OF A MGO CRYSTAL IN PRESENCE OF PARAMAGNETIC IMPURITIES [J].

BORG, M ;

RAY, DK .

PHYSICAL REVIEW B, 1970, 1 (10) :4144-&

[5]

CHANG H, IN PRESS FERROELECTR

[6] PRESSURE-DEPENDENCE OF THE PHOTOLUMINESCENCE SPECTRA OF NITROGEN-DOPED ZNSE - EVIDENCE OF COMPENSATING DEEP DONORS [J].

CHEN, AL ;

WALUKIEWICZ, W ;

HALLER, EE .

APPLIED PHYSICS LETTERS, 1994, 65 (08) :1006-1008

[7]

CHI YB, 1986, PHYSICA B & C, V139, P555, DOI 10.1016/0378-4363(86)90648-0

[8]

CHOPELAS A, 1984, MATERIAL RES SOC S P, V22, P275

[9] EFFICIENT AND ACCURATE EXPANSION METHODS FOR MOLECULES IN LOCAL DENSITY MODELS [J].

DELLEY, B ;

ELLIS, DE .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (04) :1949-1960

[10] ZERO-PHONON TRANSITIONS AND THE STOKES SHIFT OF MN2+-DOPED PEROVSKITES - DEPENDENCE ON THE METAL-LIGAND DISTANCE [J].

DELUCAS, MCM ;

RODRIGUEZ, F ;

MORENO, M .

PHYSICAL REVIEW B, 1994, 50 (05) :2760-2765

← 1 2 3 4 5 6 →