Relativistic cluster calculation of ligand-field multiplet effects on cation L2,3 x-ray-absorption edges of SrTiO3, NiO, and CaF2 -: art. no. 115413

被引：145

作者：

Ogasawara, K ^{[1
]}

Iwata, T

Koyama, Y

Ishii, T

Tanaka, I

Adachi, H

机构：

[1] Kyoto Univ, Dept Mat Sci & Engn, Sakyo Ku, Kyoto 6068501, Japan

[2] Kyoto Univ, Dept Energy Sci & Technol, Sakyo Ku, Kyoto 6068501, Japan

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.64.115413

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A totally nonempirical relativistic cluster calculation of transition-metal L-2,L-3-edge x-ray-absorption near-edge structure including configuration interaction has been performed. A remarkable predictive power of this calculation has been demonstrated for three contrasting materials with different d-electron numbers and different coordination numbers (SrTiO3, NiO, and CaF2) by excellent reproduction of both the absolute peak energies and their relative intensities without any empirical parameters.

引用

页数：5

共 16 条

[1] X-RAY-ABSORPTION AND DICHROISM OF TRANSITION-METALS AND THEIR COMPOUNDS [J].

DEGROOT, FMF .

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1994, 67 (04) :529-622

[2] DIFFERENCES BETWEEN L(3) AND L(2) X-RAY-ABSORPTION SPECTRA OF TRANSITION-METAL COMPOUNDS [J].

DEGROOT, FMF ;

HU, ZW ;

LOPEZ, MF ;

KAINDL, G ;

GUILLOT, F ;

TRONC, M .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (08) :6570-6576

[3] L2,3 X-RAY-ABSORPTION EDGES OF D0 COMPOUNDS - K+, CA-2+, SC-3+ AND TI-4+ IN OH (OCTAHEDRAL) SYMMETRY [J].

DEGROOT, FMF ;

FUGGLE, JC ;

THOLE, BT ;

SAWATZKY, GA .

PHYSICAL REVIEW B, 1990, 41 (02) :928-937

[4] Cluster calculation of oxygen K-edge electron-energy-loss near-edge structure of NiO [J].

Kanda, H ;

Yoshiya, M ;

Oba, F ;

Ogasawara, K ;

Adachi, H ;

Tanaka, I .

PHYSICAL REVIEW B, 1998, 58 (15) :9693-9696

[5] Core-hole effects on theoretical electron-energy-loss near-edge structure and near edge x-ray absorption fine structure of MgO [J].

Mizoguchi, T ;

Tanaka, I ;

Yoshiya, M ;

Oba, F ;

Ogasawara, K ;

Adachi, H .

PHYSICAL REVIEW B, 2000, 61 (03) :2180-2187

[6] Electronic structure of the transition metal ions in LiCoO2, LiNiO2 and LiCo0.5Ni0.5O2 [J].

Montoro, LA ;

Abbate, M ;

Almeida, EC ;

Rosolen, JM .

CHEMICAL PHYSICS LETTERS, 1999, 309 (1-2) :14-18

[7] Calculation of multiplet structures of Cr3+ and V3+ in α-Al2O3 based on a hybrid method of density-functional theory and the configuration interaction [J].

Ogasawara, K ;

Ishii, T ;

Tanaka, I ;

Adachi, H .

PHYSICAL REVIEW B, 2000, 61 (01) :143-161

[8] Structure and bond nature of the UF5 monomer [J].

Onoe, J ;

Nakamatsu, H ;

Mukoyama, T ;

Sekine, R ;

Adachi, H ;

Takeuchi, K .

INORGANIC CHEMISTRY, 1997, 36 (09) :1934-1938

[9] CALCULATIONS OF MOLECULAR IONIZATION ENERGIES USING A SELF-CONSISTENT CHARGE HARTREE-FOCK-SLATER METHOD [J].

ROSEN, A ;

ELLIS, DE ;

ADACHI, H ;

AVERILL, FW .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (09) :3629-3634

[10]

Slater J.C., 1974, QUANTUM THEORY MOL S, V4

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