ELNES及びXANESの第一原理計算

本ページについて：

本ページでは第一原理計算を用いたELNES及びXANES理論計算について説明します．リンクフリーですが，本ホームページからの無断転載・転用を禁止します．質問に対応することは出来ませんが，間違い等発見されましたら溝口まで連絡してください．

Last Update: 2009/Feb/15

Announcement(2009/Feb/15):
2008年6月29～30 “The 1^st international symposium of Advanced Microscopy and Theoretical Calculations (AMTC)” を名古屋で開催．
その後7月2～4にサテライトミーティング“International workshop on theoretical calculations of ELNES and XANES (TEX2008) ”を開催しました．
TEX2008では国内外から120名を上回る参加があり，活発な討論が行われました．(Photos of TEX2008)

TEX2008のProceedingsがiopのJ. Phys.: Cond. Matter.にpublishされました．

http://www.iop.org/EJ/toc/0953-8984/21/10

Preface:

Proceedings of the First International Workshop on the Theoretical Calculation of ELNES and XANES (TEX2008) (Nagoya, Japan, 2–4 July 2008)

Isao Tanaka, Teruyasu Mizoguchi and Tomoyuki Yamamoto

SPECIAL SECTION PAPERS

OVERVIEW AND THEORY :

First-principles calculations of x-ray absorption near edge structure and energy loss near edge structure: present and future

Isao Tanaka and Teruyasu Mizoguchi

X-ray absorption near edge structure/electron energy loss near edge structure calculation using the supercell orthogonalized linear combination of atomic orbitals method

Wai-Yim Ching and Paul Rulis

Core-level spectroscopy calculation and the plane wave pseudopotential method

Shang-Peng Gao, Chris J Pickard, Alexander Perlov and Victor Milman

First-principles calculation of spectral features, chemical shift and absolute threshold of ELNES and XANES using a plane wave pseudopotential method

Teruyasu Mizoguchi, Isao Tanaka, Shang-Peng Gao and Chris J Pickard

Near-edge structures from first principles all-electron Bethe–Salpeter equation calculations

W Olovsson, I Tanaka, P Puschnig and C Ambrosch-Draxl

Full-potential multiple scattering for core electron spectroscopies

Keisuke Hatada, Kuniko Hayakawa, Maurizio Benfatto and Calogero R Natoli

The 1s x-ray absorption pre-edge structures in transition metal oxides

Frank de Groot, György Vankó and Pieter Glatzel

Multiplet calculations of L2,3 x-ray absorption near-edge structures for 3d transition-metal compounds

Hidekazu Ikeno, Frank M F de Groot, Eli Stavitski and Isao Tanaka

All-electron CI calculations of 3d transition-metal L2,3 XANES using zeroth-order regular approximation for relativistic effects

Yu Kumagai, Hidekazu Ikeno and Isao Tanaka

MATERIALS SCIENCE:

Density functional theory simulations of B K and N K NEXAFS spectra of h-BN/transition metal(111) interfaces

R Laskowski, Th Gallauner, P Blaha and K Schwarz

Local environment analysis of dopants in ceramics by x-ray absorption near-edge structure with the aid of first-principles calculations

Tomoyuki Yamamoto, Yoshitada Kawashima, Yasuyuki Kusakabe, Shigeru Matsuda, Yutaka Mizuoka, Yuki Nakade and Toshihiro Okajima

First-principles calculation of oxygen K-electron energy loss near edge structure of HfO2

T Mizoguchi, M Saitoh and Y Ikuhara

Local electronic structure analysis by site-selective ELNES using electron channeling and first-principles calculations

Kazuyoshi Tatsumi and Shunsuke Muto

Verification of the FEFF simulations to K-edge XANES spectra of the third row elements

K Nakanishi and T Ohta

Overlap population diagram for ELNES and XANES: peak assignment and interpretation

Teruyasu Mizoguchi

参考文献：

ELNES，XANES及び理論計算を組み合わせた材料研究を以下の学術論文でレビューしております．
1. "XANES and ELNES in Ceramic Science", J. Am. Ceram. Soc., 88 (2005) 2013-2029.
2. "First-principles calculations of ELNES/XANES of selected wide-gap materials: Dependence on crystal structure and orientation", Phys. Rev. B,70 (2004) 45103-1-10.

また，ELNES/XANESに関する高度な計算法として以下のような報告をしております．
ELNES/XANESの共有結合ダイアグラムを用いた解析方法：
3. "Peak assignments of ELNES and XANES using overlap population diagrams", Ultramicroscopy, 106 (2006) 1120-1128.

遷移金属L2,3端の第一原理計算，Phys. Rev. B.64(2001)115413を更に発展させた計算法．2008プログラムコード公開予定：
4."First principles multi-electron calculations for L2,3 ELNES/XANES of 3d transition metal monoxides", Ultramicroscopy, 106 (2006) 970-975.

以下，ELNES/XANES計算の日本語解説
5. "ELNESと理論計算を組み合わせた結晶界面の原子・電子構造解析"，顕微鏡, 42(2) (2007) 122-126..
6. "ELNES，XANES及び理論計算を組み合わせた材料研究と将来展望"，まてりあ, 46巻6号 (2007) 427-431 .
7. "理論計算に基づいたELNESの解釈 II"，顕微鏡，40 (2005) 172-175.
8. "理論計算に基づいたELNESの解釈 I"，顕微鏡，40 (2005) 116-119.
9. "ELNESの理論解析", 日本結晶学会誌 47 (2005) 73-79.
10. "電子線エネルギー損失スペクトルの理論計算による解釈"，まてりあ, 42 (2003) 207-213.
11. "電子顕微鏡を用いた電子分光の理論計算による解釈"，電子顕微鏡 35 (2000) 221-229.

理論計算マニュアル：

WIEN2kを用いたELNES 及びXANES の理論計算の手順（2007/12/05 更新）

その他の計算手法をELNES及びXANESの理論計算の手順（作成中）

現在までに報告したELNES/XANESの計算スペクトル：

Al	Al-K	MATERIALS TRANSACTIONS 45 (7): 2031-2034 JUL 2004
AlN-wurtizte	N-K Al-L2,3 Al-K	JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005 PHYSICAL REVIEW B 71 (3): Art. No. 033202 JAN 2005 APPLIED PHYSICS LETTERS 86 (16): Art. No. 163113 APR 18 2005 PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 MATERIALS TRANSACTIONS 45 (7): 2031-2034 JUL 2004 MICRON 34 (3-5): 249-254 2003
AlN-zinc blende	N-K Al-L2,3 Al-K	JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005 PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 MICRON 34 (3-5): 249-254 2003
AlN-rock salt	N-K Al-L2,3 Al-K	JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005 MICRON 34 (3-5): 249-254 2003 PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004
Al2O3-alpha	O-K Al-L2,3 Al-K	PHYSICAL REVIEW B 74 (23): Art. No. 235408 DEC 2006 PHYSICAL REVIEW B 71 (3): Art. No. 033202 JAN 2005 MATERIALS TRANSACTIONS 45 (7): 2031-2034 JUL 2004 JOURNAL OF APPLIED PHYSICS 103, 014309 (2008)
Al2O3-theta	Al-L2,3	APPLIED PHYSICS LETTERS 83 (21): 4306-4308 NOV 24 2003 JOURNAL OF ELECTRON MICROSCOPY 52 (3): 299-303 2003
Al in w-ZnO	Al-K	JOURNAL OF APPLIED PHYSICS 103, 014309 (2008)
BN-c, w, h	B-K N-K	JOURNAL OF ELECTRON MICROSCOPY 51: S107-S112 Suppl. S 2002 PHYSICAL REVIEW B 60 (7): 4944-4951 AUG 15 1999
BaTiO3	Ti-K	PHYSICAL REVIEW B 71 (24): Art. No. 245113 JUN 2005
C-dia, gra)	C-K	PHYSICAL REVIEW B 60 (7): 4944-4951 AUG 15 1999
CoO	Co-L2,3	ULTRAMICROSCOPY 106 (11-12): 970-975 OCT-NOV 2006
Cu/Al2O3 interface	O-K	PHYSICAL REVIEW B 74 (23): Art. No. 235408 DEC 2006
FeO	Fe-L2,3	ULTRAMICROSCOPY 106 (11-12): 970-975 OCT-NOV 2006 MATERIALS TRANSACTIONS 45 (5): 1414-1418 MAY 2004 JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005
Ga2O3-beta	Ga-K	NATURE MATERIALS 2 (8): 541-545 AUG 2003
GaN-wurtzite	N-K Ga-L2,3 Ga-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 MATERIALS TRANSACTIONS 45 (7): 2023-2025 JUL 2004
GaN-zinc blende	N-K Ga-L2,3 Ga-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 MATERIALS TRANSACTIONS 45 (7): 2023-2025 JUL 2004
GaN-rock salt	N-K Ga-L2,3 Ga-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 MATERIALS TRANSACTIONS 45 (7): 2023-2025 JUL 2004
Ga in MgO	Ga-K	NATURE MATERIALS 2 (8): 541-545 AUG 2003
Ga in TiO2	Ga-K	JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS 45 (9A): 7028-7031 SEP 2006
InN-wurtzite	N-K In-L2,3 In-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 MATERIALS TRANSACTIONS 45 (7): 2023-2025 JUL 2004
InN-zinc blende	N-K In-L2,3 In-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 MATERIALS TRANSACTIONS 45 (7): 2023-2025 JUL 2004
InN-rock salt	N-K In-L2,3 In-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 MATERIALS TRANSACTIONS 45 (7): 2023-2025 JUL 2004
LiNiO2	Ni-L2,3	JOURNAL OF PHYSICAL CHEMISTRY B 109 (21): 10749-10755 JUN 2 2005 PHYSICAL REVIEW B 72 (7): Art. No. 075123 AUG 2005 JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005
LaFeO3	Fe-L2,3	MATERIALS TRANSACTIONS 45 (5): 1414-1418 MAY 2004 JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005
NiO	Ni-L2,3	PHYSICAL REVIEW B 72 (7): Art. No. 075123 AUG 2005
NiO2	Ni-L2,3	PHYSICAL REVIEW B 72 (7): Art. No. 075123 AUG 2005
MgO	O-K Mg-L2,3 Mg-K	ULTRAMICROSCOPY 106 (11-12): 1120-1128 OCT-NOV 2006 JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005 PHYSICAL REVIEW B 61 (3): 2180-2187 JAN 15 2000
MgF2	F-K	MATERIALS TRANSACTIONS 45 (7): 1991-1993 JUL 2004
MgO-ZnO solid solution	Zn-L2,3 Zn-K	JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005 JOURNAL OF PHYSICS-CONDENSED MATTER 16 (21): 3801-3806 JUN 2 2004 NATURE MATERIALS 2 (8): 541-545 AUG 2003 ULTRAMICROSCOPY 86 (3-4): 363-370 FEB 2001
MnO	Mn-L2,3	ULTRAMICROSCOPY 106 (11-12): 970-975 OCT-NOV 2006
Mn3O4	Mn-L2,3	ULTRAMICROSCOPY 106 (11-12): 1019-1023 OCT-NOV 2006
Mn in ZnO	Mn-K Mn-L2,3	APPLIED PHYSICS LETTERS 86 (12): Art. No. 121902 MAR 21 2005 JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005
Mn in GaMnN	Mn-L2,3	JOURNAL OF PHYSICS-CONDENSED MATTER 18 (19): 4615-4621 MAY 17 2006 APPLIED PHYSICS LETTERS 90 (1): Art. No. 012504 JAN 1 2007
Mn in gamma-Ga2O3	Mn-L2,3	APPLIED PHYSICS LETTERS 89 (18): Art. No. 181903 OCT 30 2006
PbVO3	V-L2,3	APPLIED PHYSICS LETTERS 90 (6): Art. No. 062903 FEB 5 2007
Si3N4	Si-K	MATERIALS TRANSACTIONS 45 (7): 2039-2041 JUL 2004 APPLIED PHYSICS LETTERS 78 (15): 2134-2136 APR 9 2001
Si3N4-cubic	Si-L2,3 N-K	APPLIED PHYSICS LETTERS 78 (15): 2134-2136 APR 9 2001
SrTiO3	O-K Ti-L2,3 Ti-K	ULTRAMICROSCOPY 106 (2): 92-104 JAN 2006 APPLIED PHYSICS LETTERS 87 (24): Art. No. 241920 DEC 12 2005 PHYSICAL REVIEW B 71 (24): Art. No. 245113 JUN 2005
SrFeO3	Fe-L2,3	MATERIALS TRANSACTIONS 45 (5): 1414-1418 MAY 2004 JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005
SiAlON	Al-K	PHYSICAL REVIEW B 71 (3): Art. No. 033202 JAN 2005 JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005
Si in MgO	O-K	JOURNAL OF PHYSICS-CONDENSED MATTER 11 (29): 5661-5670 JUL 26 1999
TiO2-rutile	O-K Ti-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 PHYSICAL REVIEW B 70 (15): Art. No. 153101 OCT 2004 MATERIALS SCIENCE FORUM 475-479: 3119-3122 Part 1-5 2005
TiO2-anatase	O-K Ti-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 PHYSICAL REVIEW B 70 (15): Art. No. 153101 OCT 2004 MATERIALS SCIENCE FORUM 475-479: 3119-3122 Part 1-5 2005
TiO2-brookite	O-K Ti-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 PHYSICAL REVIEW B 70 (15): Art. No. 153101 OCT 2004 MATERIALS SCIENCE FORUM 475-479: 3119-3122 Part 1-5 2005
TiO2-columbite	Ti-K	MATERIALS SCIENCE FORUM 475-479: 3119-3122 Part 1-5 2005
Ti2O3	Ti-K	PHYSICAL REVIEW B 70 (15): Art. No. 153101 OCT 2004 MATERIALS SCIENCE FORUM 475-479: 3119-3122 Part 1-5 2005
TiSi2(C54, C49)	Si-L2,3	ACTA MATERIALIA 49 (12): 2321-2328 JUL 17 2001
VO2	V-L2,3	EUROPEAN PHYSICAL JOURNAL B 51 (3): 345-355 JUN 2006
V2O3	V-L2,3	EUROPEAN PHYSICAL JOURNAL B 51 (3): 345-355 JUN 2006 RADIATION PHYSICS AND CHEMISTRY 75 (11): 1564-1570 NOV 2006
V2O5	V-L2,3	EUROPEAN PHYSICAL JOURNAL B 51 (3): 345-355 JUN 2006
YBCO	O-K	ULTRAMICROSCOPY 106 (2): 92-104 JAN 2006 Phys. Rev. B, 77 (2008) 024504-1-4
ZnO-wurtzite	O-K Zn-L2,3 Zn-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 JOURNAL OF PHYSICS-CONDENSED MATTER 16 (21): 3801-3806 JUN 2 2004 APPLIED PHYSICS LETTERS 84 (26): 5311-5313 JUN 28 2004 NATURE MATERIALS 2 (8): 541-545 AUG 2003 ULTRAMICROSCOPY 86 (3-4): 363-370 FEB 2001 PHYSICAL REVIEW B 76 Art. No. 195125 (2007 )
ZnO-zinc blende	O-K Zn-L2,3 Zn-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004
ZnO-rock salt	O-K Zn-L2,3 Zn-K	PHYSICAL REVIEW B 70 (4): Art. No. 045103 JUL 2004 JOURNAL OF PHYSICS-CONDENSED MATTER 16 (21): 3801-3806 JUN 2 2004
ZnAl2O4	Al-K	JOURNAL OF APPLIED PHYSICS 103, 014309 (2008)
Zn-Al-O homologous	Al-K	JOURNAL OF APPLIED PHYSICS 103, 014309 (2008)
ZnF2	F-K	MATERIALS TRANSACTIONS 45 (7): 1991-1993 JUL 2004
Zn in MgO	Zn-L2,3 Zn-K	JOURNAL OF PHYSICS-CONDENSED MATTER 16 (21): 3801-3806 JUN 2 2004 JOURNAL OF THE AMERICAN CERAMIC SOCIETY 88 (8): 2013-2029 AUG 2005 NATURE MATERIALS 2 (8): 541-545 AUG 2003 PHYSICAL REVIEW B 76 Art. No. 195125 (2007 )