[Wien] Conductivity tensor elements

[Roberto Iglesias]

Dear all

I'm trying to reproduce the magneto-optical results found in the literature for bcc Fe and fcc Ni as a test 
(for instance: Oppeneer et al, PRB 45, 10924 (1992); Mainkar et al, PRB 53, 3692 (1997); Miyazawa and Oguchi, 
J. Magn, Magn. Mat. 192, 325 (1999); Kunes et al, PRB 64, 174417 (2001)). I stick closely to the user guide 
information on the execution procedure of the OPTICS package, i. e.

runsp lapw -so
x kgen
change TOT to FERMI in case.in2c and set TETRA to 101.0
runsp lapw -so -s lapw1 -e lcore
x opticc -so -up
x joint -up
x kram -up

I modified the input files according to my needs, of course. For instance, with Ni:

case.inso

> WFFIL
>  4  1  0                      llmax,ipr,kpot
>  -9.0000   10.0000           emin,emax (output energy window)
>    0.  0.  1.                 direction of magnetization (lattice vectors)
>  0                           number of atoms for which RLO is added
>  0 0 0 0 0                    number of atoms for which SO is switch off; atoms


case.inop

> 834 1         number of k-points, first k-point
> -9.0 10.0     Emin, Emax for matrix elements
> 3             number of choices (columns in *outmat) - 0: MME into case.mme
> 1             Re xx
> 3             Re zz
> 7             Im xy
> OFF           ON/OFF   writes MME to unit 4
> 
> Choices:
> 1......Re <x><x>
> 2......Re <y><y>
> 3......Re <z><z>
> 4......Re <x><y>
> 5......Re <x><z>
> 6......Re <y><z>
> 7......Im <x><y>
> 8......Im <x><z>
> 9......Im <y><z>

case.injoint

>     1  23                     : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
>   0.0000    0.00100   10.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV                            : output units  eV / ryd  / cm-1
>      4                        : SWITCH
>      3                        : NUMBER OF COLUMNS
>    0.1  0.1  0.1              : BROADENING (FOR DRUDE MODEL - switch 6,7 -ONLY)
> 
> SWITCH:
> 
>    0...JOINTDOS FOR EACH BAND COMBINATION
>    1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
>    2...DOS FOR EACH BAND
>    3...DOS AS SUM OVER ALL BANDS
>    4...Im(EPSILON)
>    5...Im(EPSILON) for each band combination
>    6...INTRABAND contributions
>    7...INTRABAND contributions including band analysis

case.inkram

>   0.0    Gamma: broadening of interband spectrum (later set by the program to 0.01)
>   0.0    energy shift (scissors operator)
>   0      add intraband contributions? yes/no: 1/0
>  12.60   plasma frequencies  (from joint, opt 6)
>   0.20   Gammas for Drude terms


I find for both systems that in case.sigmak the diagonal elements of the conductivity tensor and certainly the 
real (absorptive) part, Re_sigma_xx, look quite close to the ones in the literature. However, the off-diagonal 
elements, and specifically the imaginary (also absorptive) part, Im_sigma_xy, are not OK, neither if they are 
multiplied by w. This puzzles me a lot, I would expect that if I was doing something wrong all the 
conductivity tensor columns present in case.sigmak would be wrong.


I'm using the latest Wien2k version, 06.4. I've also tried to vary the energy ranges, the number of choices in 
case.inop, the number of columns in case.injoint and the gamma broadening in case.inkram, but I find always 
the same kind of problem with the off-diagonal elements.

Just a hint on why this might happen would be of the greatest value to me.

Best regards

Roberto


-- 
------------------------------------------
Roberto Iglesias
High Temperature Materials Project
Laboratory for Materials Behaviour
Nuclear Energy and Safety Department
OHLD/013
PAUL SCHERRER INSTITUT
CH-5232 Villigen PSI
phone: +41 (0)56 310 54 81
fax:   +41 (0)56 310 35 65
e-mail: roberto.iglesias at psi.ch
Internet: www.psi.ch
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