1 / 17

X-MCD

X-MCD. X-MCD. Cu2+: 3d 9. X-MCD. m J =-5/2 to m J’ =-3/2. MCD. no LS. MCD. X-MCD. ++. +-. XAS. MCD. L3. 3 (*R 2 /9). 5. 8. +2. L2. 3. 1. 4. -2. m J =-5/2 to m J’ =-3/2. MCD. no LS. MCD. X-MCD. ++. +-. XAS. MCD. L3. 3 (*R 2 /9). 5. 8. +2. L2. 3. 1. 4.

tolla
Download Presentation

X-MCD

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. X-MCD

  2. X-MCD Cu2+: 3d9

  3. X-MCD mJ=-5/2 to mJ’=-3/2 MCD no LS MCD

  4. X-MCD ++ +- XAS MCD L3 3 (*R2/9) 5 8 +2 L2 3 1 4 -2 mJ=-5/2 to mJ’=-3/2 MCD no LS MCD

  5. X-MCD ++ +- XAS MCD L3 3 (*R2/9) 5 8 +2 L2 3 1 4 -2 mJ=-5/2 to mJ’=-3/2 MCD • No 3d spin-orbit coupling • No multiplets

  6. X-MCD MCD no LS MCD + crystal field

  7. X-MCD als7ni2a.rcg 10 14 2 4 1 1 INTER2 % shell03000000 spin03000000 orbit03000000 Add spin03 and orbit03 fields

  8. 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+ > 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

  9. 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 X-MCD als7ni2a.rac

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

  11. X-MCD MCD 3F4 LS 3F no LS

  12. X-MCD Z-pol (MJ=0) 3F4 LS left (MJ=-1) right (MJ=+1)

  13. X-MCD + crystal field + crystal field No LS

  14. X-MCD with charge transfer Ni parameters NiO parameters

  15. X-MCD in Ni2+

  16. X-MCD in Mn oxides

  17. Exercise: Charge Transfer on Mn3+ • Copy the rcg, rac, ban and plo files of als6ni2x1 to exct1 (or any other name) • Modify the calculation from Ni2+ to Mn3+. • Start by making the rcn-files for Mn 3d4 and Mn 3d5 ground states. Run TTRCN on them and replace the Ni parameters in the rcg-file with the Mn parameters. • Run TTRCG, TTRAC and TTBAN on the Mn files. • Plot the result • Modify exct1.ban in order to calculate • The pure 3d4 ground state • The pure 3d5 ground state • The spectrum of LaMnO3

More Related