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Published byMelvyn Bond Modified over 9 years ago
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X-MCD
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X-MCD Cu2+: 3d 9
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MCD m J =-5/2 to m J’ =-3/2 no LSX-MCD
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MCD m J =-5/2 to m J’ =-3/2 no LSX-MCD +++-XASMCD L33 (*R 2 /9) 58+2 L2314-2
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MCD m J =-5/2 to m J’ =-3/2 No 3d spin-orbit coupling No multipletsX-MCD +++-XASMCD L33 (*R 2 /9) 58+2 L2314-2
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X-MCD no LSMCD + crystal field MCD
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als7ni2a.rcg 10 14 2 4 1 1 INTER2 % shell03000000 spin03000000 orbit03000000 X-MCD Add spin03 and orbit03 fields
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Y % vertical 1 1 butler O3 to Oh to D4h to C4h endchain actor 0+ HAMILTONIAN ground PRINTEIG OPER HAMILTONIAN BRANCH 0+ > 0 0+ > 0+ > 0+ 1.0 OPER SHELL2 BRANCH 4+ > 0 0+ > 0+ > 0+ 0.0 BRANCH 4+ > 0 2+ > 0+ > 0+ 0.0 BRANCH 2+ > 0 2+ > 0+ > 0+ 0.0 OPER SPIN2 BRANCH 1+ > 0 1+ > ^0+ > 0+ 0.01 OPER ORBIT2 BRANCH 1+ > 0 1+ > ^0+ > 0+ 0.00 actor 0+ HAMILTONIAN excite PRINTEIG OPER HAMILTONIAN BRANCH 0+ > 0 0+ > 0+ > 0+ 1.0 OPER SHELL2 BRANCH 4+ > 0 0+ > 0+ > 0+ 0.0 BRANCH 4+ > 0 2+ > 0+ > 0+ 0.0 BRANCH 2+ > 0 2+ > 0+ > 0+ 0.0 OPER SPIN2 BRANCH 1+ > 0 1+ > ^0+ > 0+ 0.01 OPER ORBIT2 BRANCH 1+ > 0 1+ > ^0+ > 0+ 0.00 actor 1- left transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > 1- > 1- 1.000 actor -1- right transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > 1- > -1- 1.000 actor 0- parallel transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > ^0- > 0- 1.000 RUN als7ni2a.rac X-MCD
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Y % vertical 1 1 butler O3 to Oh to D4h to C4h endchain actor 0+ HAMILTONIAN ground PRINTEIG OPER HAMILTONIAN BRANCH 0+ > 0 0+ > 0+ > 0+ 1.0 OPER SHELL2 BRANCH 4+ > 0 0+ > 0+ > 0+ 0.0 BRANCH 4+ > 0 2+ > 0+ > 0+ 0.0 BRANCH 2+ > 0 2+ > 0+ > 0+ 0.0 OPER SPIN2 BRANCH 1+ > 0 1+ > ^0+ > 0+ 0.01 OPER ORBIT2 BRANCH 1+ > 0 1+ > ^0+ > 0+ 0.00 actor 0+ HAMILTONIAN excite PRINTEIG OPER HAMILTONIAN BRANCH 0+ > 0 0+ > 0+ > 0+ 1.0 OPER SHELL2 BRANCH 4+ > 0 0+ > 0+ > 0+ 0.0 BRANCH 4+ > 0 2+ > 0+ > 0+ 0.0 BRANCH 2+ > 0 2+ > 0+ > 0+ 0.0 OPER SPIN2 BRANCH 1+ > 0 1+ > ^0+ > 0+ 0.01 OPER ORBIT2 BRANCH 1+ > 0 1+ > ^0+ > 0+ 0.00 actor 1- left transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > 1- > 1- 1.000 actor -1- right transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > 1- > -1- 1.000 actor 0- parallel transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > ^0- > 0- 1.000 RUN als7ni2a.rac X-MCD
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als7ni2a.plo frame_title N2+ file b MCD -1- minus 1- addlines operator -1- spectrum operator 1- scale -1 X-MCD
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X-MCD 3 F no LS 3 F 4 LSMCD
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X-MCD 3 F 4 LS Z-pol ( M J =0) left ( M J =-1)right ( M J =+1)
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X-MCD + crystal field No LS
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X-MCD with charge transfer Ni parameters NiO parameters
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X-MCD in Ni2+
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X-MCD in Mn oxides
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1.Copy the rcg, rac, ban and plo files of als6ni2x1 to exct1 (or any other name) 2.Modify the calculation from Ni 2+ to Mn 3+. 3.Start by making the rcn-files for Mn 3d 4 and Mn 3d 5 ground states. Run TTRCN on them and replace the Ni parameters in the rcg-file with the Mn parameters. 4.Run TTRCG, TTRAC and TTBAN on the Mn files. 5.Plot the result 6.Modify exct1.ban in order to calculate 1.The pure 3d 4 ground state 2.The pure 3d 5 ground state 3.The spectrum of LaMnO 3 Exercise: Charge Transfer on Mn 3+
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