SPring-8_seminar_
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- きょういち ありはら
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1 X 21 SPring-8 XAFS 2016 (= )
2 X PC cluster Synchrotron TEM-EELS XAFS / EELS HΨ k = E k Ψ k
3 XANES/ELNES DFT ( + ) () WIEN2k, Elk, OLCAO () CASTEP, QUANTUM ESPRESSO FEFF, GNXAS, etc. Bethe-Salpeter (BSE) exciting, Elk, OCEAN, WIEN2k-BSE etc. (Configuration Interaction; CI) DFT-CI XANES/ELNES Typical element K-edge, L-edge [deep core] independent particle approximation Supercell + DFT + core-hole Multiple scattering theory K-edge, L-edge [shallow core (< 100eV)] two-particle theory strong excitonic effects Bethe-Salpeter Equation (BSE) Transition metal Rare-earth K-edge (main features) Supercell + DFT + core-hole Multiple scattering theory L 2,3 -edge, M 4,5 -edge, K-pre-edge many-electron theory multiplet effects Configuration Interaction (CI)
4 -e -e electron (r): electron cloud dr +Z 1 e +Z 2 e nucleus +Z 1 e +Z 2 e nucleus LDA, GGA dr t 2g e g t 2g e g
5 3d L 2,3 XANES/ELNES ( &3d) () -e +Z 1 e +Z 2 e E F, F E I, I
6 (CI) { i (r)} Configuration Interaction (CI) CI Coulomb
7 Ĥ = φ i ĥ φ j a i a j i,j φ i φ j ĝ φ k φ l a i a j a la k i,j,k,l φ i ĥ φ k = φ i (r)ĥ(r)φ j(r)dr φ i φ j ĝ φ k φ l = φ i (r 1)φ j (r 2)ĝ(r 1, r 2 )φ k (r 1 )φ l (r 2 )dr 1 dr 2 LDADirac SrTiO 3 unit cell TiO Ti Sr O
8 CI (3d) 0 (2p) 5 (3d) 1 (3d) 0 + (3d) 1 L (2p) 5 (3d) 1 + (2p) 5 (3d) 2 L Ikeno et al., J. Phys.: Condens. Matter 21, (2009). CI Ikeno et al., J. Phys.: Condens. Matter 21, (2009).
9 L 2,3 XANES Park et al., (2000) Gilbert et al., (2003) Rigan et al., (2001) XANES/ELNES X
![L 2,3 XANES [2p 3d (4s) ] 3d LiNiO 2 Ni-L 2,3 ELNES NiO 2 () Ni 4+ low-spin LiNiO 2 Ni 3+ low-spin NiO Ni 2+](/docs-images/96/129448353/images/10-1.jpg "Theory: Ikeno et al., Phys. Rev. B 72, 075123 (2005). Experiments: Y. Koyama et al., J. Phys. Chem.")
10 L 2,3 XANES [2p 3d (4s) ] 3d LiNiO 2 Ni-L 2,3 ELNES NiO 2 () Ni 4+ low-spin LiNiO 2 Ni 3+ low-spin NiO Ni 2+ Theory: Ikeno et al., Phys. Rev. B 72, (2005). Experiments: Y. Koyama et al., J. Phys. Chem. B 109, (2005).
11 Li x MnO 3 Mn-L 2,3 XAS Kubobuchi, Ikeno, Mizoguchi, et al., Appl. Phys. Lett. 104, (2014). Li 2 MnO 3 Mn-K (1s4p) XAS [Yu et al., J. Electrochem. Soc. 156, A417 (2009).] DFT calc. [Koyama et al., J. Power Sources 189, 798 (2009).]
12 Li x MnO 3 Mn-L 2,3 XAS Kubobuchi, Ikeno, Mizuguchi, et al., Appl. Phys. Lett. 104, (2014). L 2,3 XANES +
13 ZnO:TM (TM=Mn,Ni) : ZnO-5mol%MnO 2, ZnO-1mol%NiO : Pulsed Laser Deposition (PLD) (Al 2 O 3 (0001)) GaN:Mn (Mn 8%) : NH 3 (MBE) (S. Sonoda et al., J. Cryst. Growth , 1358 (2002).) XANES (SPring-8 BL25SU, ALS BL8.0.1, KEK-PF BL11A) Mn-L 2,3 : eV Ni-L 2,3 : eV 0.1 ev e - slit monochromator sample synchrotron radiation slit mirror I 0 e - I ZnO:MnMn-L 2,3 XANES Theory Mn L 3 Mn 2+ in ZnO L 2 Theoretical fingerprinting Mn 3+ in ZnO
14 ZnO:MnMn-L 2,3 XANES Experiment Theory L 3 Zn 0.95 Mn 0.05 O () L 3 Mn 2+ in ZnO L 2 L 2 Mn 3+ in ZnO Mn+2Zn Mn ZnO:MnMn-L 2,3 XANES Experiment Theory L 3 Zn 0.95 Mn 0.05 O () L 3 Mn 2+ in ZnO () t 2 e L 2 L 2 Mn+2 Zn Mn Mn 2+ in ZnO () t 2 e
15 NiO, ZnO:NiNi-L 2,3 XANES Experiment Theory NiO () Ni 2+ in NiO (6) Zn 0.95 Ni 0.05 O () Ni 2+ in ZnO (4) Ni Ga 1-x Mn x NMn-L 2,3 XANES Experiment Theory Intensity (arb. units) L 3 Ga 1-x Mn x N x = ferromagnetic L 2 Zn 1-x Mn x O x = 0.05 (Mn 2+ ) O 4 Intensity (arb. units) L 3 Mn 2+ in GaN (4) L 2 Mn 2+ in ZnO (4) Photon energy (ev) Energy (ev)
16 Ga 1-x Mn x N Mn-L 2,3 XANES Intensity (arb. units) Experiment Ga 1-x Mn x N x = ferromagnetic Theory Mn 2+ in GaN Mn 3+ in GaN Intensity (arb. units) Experiment Ga 1-x Mn x N x = ferromagnetic Mn 2+ : Mn 3+ = 85 : Photon energy (ev) Energy (ev) Mn 2+ /Mn 3+ (Mn 3+ ) X (XMCD) LCP RCP = +1 = -1 LCP - RCP
17 XMCD : J = 1 J = +1 (LCP) J = -1 (RCP) XMCD B : magnetic flux density B : Bohr magneton p : Slater determinant i : relativistic MO J ij
18 Theoretical Calculation of XMCD CI Zeeman Ĥ = Ĥ0 + ĤZeeman Ĥ Zeeman = μ B (l i +2s i ) B B B l i s i i : magnetic flux density : Bohr magneton : angular momentum : spin momentum NiFe 2 O 4 ()
19 NiFe 2 O 4 Ni-L 2,3 XMCD NiFe 2 O 4 Ni-L 2,3 XMCD XMCD x 5 (c) NFO Ni L 2,3 σ Photon Energy (ev) *M.C. Richter et al., Eur. Phys. J. Special Topics 169, 175 (2009). Ni+2B(6) σ
20 NiFe 2 O 4 Fe-L 2,3 XMCD NiFe 2 O 4 Fe-L 2,3 XMCD 705 XMCD x 10 (b) NFO Fe L 2,3 σ + σ Photon Energy (ev) 730 *M.C. Richter et al., Eur. Phys. J. Special Topics 169, 175 (2009). Fe+3A,BA, BFe 3+
21 L 2,3 XANES/ELNES Dirac (CI)3d 3d L 2,3 XANES/ELNES / () XMCD
1 d 6 L S p p p p-d d 10Dq 1 ev p-d d 70 % 1: NiO [3] a b CI c [5] NiO Ni [ 1(a)] Ni 2+ d 8 d 7 d 8 + hν d 7 + e d 7 1(b) d 7 p Ni 2+ t 3 2g t3 2g e2
![1 d 6 L S p p p p-d d 10Dq 1 ev p-d d 70 % 1: NiO [3] a b CI c [5] NiO Ni [ 1(a)] Ni 2+ d 8 d 7 d 8 + hν d 7 + e d 7 1(b) d 7 p Ni 2+ t 3 2g t3 2g e2](/thumbs/93/111390883.jpg "1 d 6 L S p p p p-d d 10Dq 1 ev p-d d 70 % 1: NiO [3] a b CI c [5] NiO Ni [ 1(a)] Ni 2+ d 8 d 7 d 8 + hν d 7 + e d 7 1(b) d 7 p Ni 2+ t 3 2g t3 2g e2")
3 3.1 3.1.1 - d s p d 3d d d d d d d 10 23 d d 1954 [1] d d 1970 I-II-VI 2 II-VI II 1:1 I III CuAlS 2 Al 3+ d 5 Fe 3+ d 5 S 3p d 6 L L [2] configuration interaction: CI d 5 1 1 d 6 L S p p p p-d d 10Dq
1 2 LDA Local Density Approximation 2 LDA 1 LDA LDA N N N H = N [ 2 j + V ion (r j ) ] + 1 e 2 2 r j r k j j k (3) V ion V ion (r) = I Z I e 2 r
![1 2 LDA Local Density Approximation 2 LDA 1 LDA LDA N N N H = N [ 2 j + V ion (r j ) ] + 1 e 2 2 r j r k j j k (3) V ion V ion (r) = I Z I e 2 r](/thumbs/91/104998910.jpg "1 2 LDA Local Density Approximation 2 LDA 1 LDA LDA N N N H = N [ 2 j + V ion (r j ) ] + 1 e 2 2 r j r k j j k (3) V ion V ion (r) = I Z I e 2 r")
11 March 2005 1 [ { } ] 3 1/3 2 + V ion (r) + V H (r) 3α 4π ρ σ(r) ϕ iσ (r) = ε iσ ϕ iσ (r) (1) KS Kohn-Sham [ 2 + V ion (r) + V H (r) + V σ xc(r) ] ϕ iσ (r) = ε iσ ϕ iσ (r) (2) 1 2 1 2 2 1 1 2 LDA Local
1-x x µ (+) +z µ ( ) Co 2p 3d µ = µ (+) µ ( ) W. Grange et al., PRB 58, 6298 (1998). 1.0 0.5 0.0 2 1 XMCD 0-1 -2-3x10-3 7.1 7.2 7.7 7.8 8.3 8.4 up E down ρ + (E) ρ (E) H, M µ f + f E F f + f f + f X L
42 3 u = (37) MeV/c 2 (3.4) [1] u amu m p m n [1] m H [2] m p = (4) MeV/c 2 = (13) u m n = (4) MeV/c 2 =
![42 3 u = (37) MeV/c 2 (3.4) [1] u amu m p m n [1] m H [2] m p = (4) MeV/c 2 = (13) u m n = (4) MeV/c 2 =](/thumbs/73/68712188.jpg "42 3 u = (37) MeV/c 2 (3.4) [1] u amu m p m n [1] m H [2] m p = (4) MeV/c 2 = (13) u m n = (4) MeV/c 2 =")
3 3.1 3.1.1 kg m s J = kg m 2 s 2 MeV MeV [1] 1MeV=1 6 ev = 1.62 176 462 (63) 1 13 J (3.1) [1] 1MeV/c 2 =1.782 661 731 (7) 1 3 kg (3.2) c =1 MeV (atomic mass unit) 12 C u = 1 12 M(12 C) (3.3) 41 42 3 u
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2 1 7 - TALK ABOUT 21 μ TALK ABOUT 21 Ag As Se 2. 2. 2. Ag As Se 1 2 3 4 5 6 7 8 9 1 1 2 3 4 5 6 7 8 9 1 1 2 3 4 5 6 7 8 9 1 Sb Ga Te 2. Sb 2. Ga 2. Te 1 2 3 4 5 6 7 8 9 1 1 2 3 4 5 6 7 8 9 1 1 2 3 4
動関数が反対称の性質を持つことになる.(2.4.4) の行列式を Slater 行列式とよぶ.(2.4.1) の波動方程式を解くためには,(2.4.4) の Slater 行列式を用いた波動関数 Φ e に関するエネルギー汎関数の最小値を求めればよい. その際に, 一電子軌道に関する極値 ( つまり
第一原理計算による XANES 計算の基礎東京大学 生産技術研究所 溝口照康本発表では電子状態理論に基づく XANES の理論計算法を説明する.XANES のスペクトル形状は伝導帯の電子構造を反映しており, 伝導帯の電子構造を適切に計算することができれば XANES に対応するスペクトルも計算できるはずである. 近年ではグラフィカルユーザーインターフェースを備えた第一原理計算のプログラムコードも開発され,
positron 1930 Dirac 1933 Anderson m 22Na(hl=2.6years), 58Co(hl=71days), 64Cu(hl=12hour) 68Ge(hl=288days) MeV : thermalization m psec 100
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立命館 SR センター公開シンポジウム 軟 X 線分光を用いた二次電池研究の最先端 016.11.11 Li MnO 正極材料の酸素による電荷補償の 直接観察 大石昌嗣 / Masatsugu Oishi 徳島大学大学院理工学研究部機械科学系エネルギーシステム分野 1 Energy 次世代 LIB: 高電位, 高容量の理解 V (V) W (Wh/kg) Q (Ah/kg) V : 高電位での電気化学
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![1: Sheldon L. Glashow (Ouroboros) [1] 1 v(r) u(r, r ) ( e 2 / r r ) H 2 [2] H = ( dr ψ σ + (r) 1 2 ) σ 2m r 2 + v(r) µ ψ σ (r) + 1 dr dr ψ σ + (r)ψ +](/thumbs/93/112757023.jpg "1: Sheldon L. Glashow (Ouroboros) [1] 1 v(r) u(r, r ) ( e 2 / r r ) H 2 [2] H = ( dr ψ σ + (r) 1 2 ) σ 2m r 2 + v(r) µ ψ σ (r) + 1 dr dr ψ σ + (r)ψ +")
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Tokyo Institute of Technology high-k/ In.53 Ga.47 As MOS - Defect Analysis of high-k/in.53 G a.47 As MOS Capacitor using capacitance voltage method,,, Darius Zade,,, Parhat Ahmet,,,,,, ~InGaAs high-k ~
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PRESENT STATUS OF SPring-8 PRESENT STATUS OF SPring-8 938 886 772 751 733 643 619 621 582 595 563 562 502 520 457 472 431 424 392 409 380 305 326 258 229 246 198 134 XAFS PRESENT STATUS OF SPring-8 PRESENT
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ETL NEWS 1999.9 ETL NEWS 1999.11 Establishment of an Evaluation Technique for Laser Pulse Timing Fluctuations Optoelectronics Division Hidemi Tsuchida e-mail:[email protected] A new technique has been