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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.

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Presentation Transcript
slide2

X-MCD

Cu2+: 3d9

slide3

X-MCD

mJ=-5/2

to

mJ’=-3/2

MCD

no LS

MCD

slide4

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

slide5

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
slide6

X-MCD

MCD

no LS

MCD

+ crystal field

slide7

X-MCD

als7ni2a.rcg

10 14 2 4 1 1 INTER2 %

shell03000000 spin03000000 orbit03000000

Add spin03 and orbit03 fields

slide8

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

slide9

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

slide10

X-MCD

als7ni2a.plo

frame_title N2+ file b MCD -1- minus 1-

addlines operator -1-

spectrum operator 1- scale -1

slide11

X-MCD

MCD

3F4 LS

3F no LS

slide12

X-MCD

Z-pol (MJ=0)

3F4 LS

left (MJ=-1)

right (MJ=+1)

slide13

X-MCD

+ crystal field

+ crystal field

No LS

slide14

X-MCD with charge transfer

Ni parameters

NiO parameters

slide17

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