X-MCD

X-MCD Cu2+: 3d 9

MCD m J =-5/2 to m J’ =-3/2 no LSX-MCD

MCD m J =-5/2 to m J’ =-3/2 no LSX-MCD +++-XASMCD L33 (*R 2 /9) 58+2 L2314-2

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

X-MCD no LSMCD + crystal field MCD

als7ni2a.rcg INTER2 % shell spin orbit X-MCD Add spin03 and orbit03 fields

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+ > OPER SHELL2 BRANCH 4+ > 0 0+ > 0+ > BRANCH 4+ > 0 2+ > 0+ > BRANCH 2+ > 0 2+ > 0+ > OPER SPIN2 BRANCH 1+ > 0 1+ > ^0+ > OPER ORBIT2 BRANCH 1+ > 0 1+ > ^0+ > actor 0+ HAMILTONIAN excite PRINTEIG OPER HAMILTONIAN BRANCH 0+ > 0 0+ > 0+ > OPER SHELL2 BRANCH 4+ > 0 0+ > 0+ > BRANCH 4+ > 0 2+ > 0+ > BRANCH 2+ > 0 2+ > 0+ > OPER SPIN2 BRANCH 1+ > 0 1+ > ^0+ > OPER ORBIT2 BRANCH 1+ > 0 1+ > ^0+ > actor 1- left transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > 1- > actor -1- right transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > 1- > actor 0- parallel transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > ^0- > RUN als7ni2a.rac X-MCD

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+ > OPER SHELL2 BRANCH 4+ > 0 0+ > 0+ > BRANCH 4+ > 0 2+ > 0+ > BRANCH 2+ > 0 2+ > 0+ > OPER SPIN2 BRANCH 1+ > 0 1+ > ^0+ > OPER ORBIT2 BRANCH 1+ > 0 1+ > ^0+ > actor 0+ HAMILTONIAN excite PRINTEIG OPER HAMILTONIAN BRANCH 0+ > 0 0+ > 0+ > OPER SHELL2 BRANCH 4+ > 0 0+ > 0+ > BRANCH 4+ > 0 2+ > 0+ > BRANCH 2+ > 0 2+ > 0+ > OPER SPIN2 BRANCH 1+ > 0 1+ > ^0+ > OPER ORBIT2 BRANCH 1+ > 0 1+ > ^0+ > actor 1- left transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > 1- > actor -1- right transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > 1- > actor 0- parallel transi PRINTTRANS oper MULTIPOLE branch 1- > 0 1- > ^0- > RUN als7ni2a.rac X-MCD

als7ni2a.plo frame_title N2+ file b MCD -1- minus 1- addlines operator -1- spectrum operator 1- scale -1 X-MCD

X-MCD 3 F no LS 3 F 4 LSMCD

X-MCD 3 F 4 LS Z-pol (  M J =0) left (  M J =-1)right (  M J =+1)

X-MCD + crystal field No LS

X-MCD with charge transfer Ni parameters NiO parameters

X-MCD in Ni2+

X-MCD in Mn oxides

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 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+