Pre-edge structure analysis of Ti K-edge polarized X-ray absorption spectra in TiO2 by full-potential XANES calculations

被引：80

作者：

Cabaret, D

Joly, Y

Renevier, H

Natoli, CR

机构：

[1] Univ Paris 06, Lab Mineral Cristallog, F-75252 Paris 05, France

[2] Univ Paris 07, Lab Mineral Cristallog, F-75252 Paris, France

[3] Univ Grenoble 1, CNRS, Lab Cristallog, F-38042 Grenoble, France

[4] Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Italy

来源：

JOURNAL OF SYNCHROTRON RADIATION | 1999年 / 6卷

关键词：

XANES calculations; finite-difference method; pre-edge structure; TiO2-rutile;

D O I：

10.1107/S0909049599000783

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

The pre-edge region of Ti ii-edge polarized XANES spectra in TiO2-rutile is investigated by hull-potential calculations based on the finite-difference method. Both dipolar and quadrupolar transitions are considered. The use of "non muffin-tin" potential allows a clear interpretation of the pre-edge features. The results are consistent with Full-potential LAPW band structure calculations, and are also compared with multiple-scattering calculations.

引用

页码：258 / 260

页数：3

共 19 条

[1] FULL-POTENTIAL, LINEARIZED AUGMENTED PLANE-WAVE PROGRAMS FOR CRYSTALLINE SYSTEMS
BLAHA, P
SCHWARZ, K
SORANTIN, P
TRICKEY, SB
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1990, 59 (02) : 399 - 415
[2] BROUDER C, 1990, 2 EUR C PROGR XRAY S, V25, P19
[3] ELECTRON-ENERGY LOSS AND X-RAY ABSORPTION-SPECTROSCOPY OF RUTILE AND ANATASE - A TEST OF STRUCTURAL SENSITIVITY
BRYDSON, R
SAUER, H
ENGEL, W
THOMAS, JM
ZEITLER, E
KOSUGI, N
KURODA, H
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (04) : 797 - 812
[4] TI K-XANES IN SUPERCONDUCTING LITI2O4 AND RELATED-COMPOUNDS
DURMEYER, O
KAPPLER, JP
BEAUREPAIRE, E
HEINTZ, JM
DRILLON, M
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (28) : 6127 - 6136
[5] Ti K-edge XANES studies of Ti coordination and disorder in oxide compounds: Comparison between theory and experiment
Farges, F
Brown, GE
Rehr, JJ
[J]. PHYSICAL REVIEW B, 1997, 56 (04) : 1809 - 1819
[6] FARGES F, 1998, COMMUNICATION
[7] STRUCTURAL AND ELECTRONIC-PROPERTIES OF TITANIUM-DIOXIDE
GLASSFORD, KM
CHELIKOWSKY, JR
[J]. PHYSICAL REVIEW B, 1992, 46 (03) : 1284 - 1298
[8] Adaptive-coordinate electronic structure of 3d bands:: TiO2
Hamann, DR
[J]. PHYSICAL REVIEW B, 1997, 56 (23): : 14979 - 14984
[9] VALENCE-BAND STRUCTURE OF TIO2 ALONG THE GAMMA-DELTA-CHI AND GAMMA-SIGMA-MU DIRECTIONS
HARDMAN, PJ
RAIKAR, GN
MURYN, CA
VANDERLAAN, G
WINCOTT, PL
THORNTON, G
BULLETT, DW
DALE, PADMA
[J]. PHYSICAL REVIEW B, 1994, 49 (11): : 7170 - 7177
[10] X-ray absorption near edge structure calculation beyond the muffin-tin approximation
Joly, Y
[J]. JOURNAL DE PHYSIQUE IV, 1997, 7 (C2): : 111 - 115

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