Dear Wien2k users,
My question is about the validity of KK trasformation, My goal is to use the
program x kram to calculate refractive index n from extinction coefficient k.
I tested it but I can not find the same result.
1.first I calculate k and n with the "normal" calculation.
#
# Lorentzian broadening with gamma= 0.000000 [eV]
# Im(epsilon) shifted by 0.0000 [eV]
# No intraband contributions added
#
# Energy [eV] ref_ind_xx extinct_xx
#
0.136060 0.751815E+01 0.391540E+00
0.408170 0.102717E+02 0.181928E+01
0.680280 0.231108E+01 0.683176E+01
0.952400 0.307707E+01 0.171773E+01
1.224510 0.326844E+01 0.132376E+01
1.496630 0.840948E+01 0.658562E+01
1.768740 0.323558E+01 0.457868E+01
2.040850 0.187595E+01 0.432633E+01
2.312970 0.135153E+01 0.372669E+01
2.585080 0.105249E+01 0.329286E+01
.......... .................. ...............
13.197530 0.786248E+00 0.202728E-01
now if i calculated case.refraction from imposed case.joint ( Enegry vs k
calculated from 1) to found n
the result is different from the first calculation, in spite of keeping the
same case.inkram.
# Lorentzian broadening with gamma= 0.000000 [eV]
# Im(epsilon) shifted by 0.0000 [eV]
# No intraband contributions added.
#
# Energy [eV] ref_ind_xx extinct_xx
#
0.136060 0.213440E+01 0.917213E-01
0.680280 0.231028E+01 0.147856E+01
1.224510 0.264705E+01 0.250044E+00
1.768740 0.150425E+01 0.152191E+01
2.312970 0.149987E+01 0.124234E+01
2.857200 0.135466E+01 0.108498E+01
3.401420 0.123245E+01 0.962223E+00
3.945650 0.114376E+01 0.859319E+00
4.489880 0.107170E+01 0.772398E+00
5.034110 0.100673E+01 0.693421E+00
5.578340 0.950350E+00 0.616652E+00
6.122560 0.901011E+00 0.540848E+00
6.666790 0.856630E+00 0.465609E+00
7.211020 0.811606E+00 0.384269E+00
7.755250 0.772218E+00 0.285813E+00
8.299480 0.765665E+00 0.167031E+00
8.843700 0.812414E+00 0.855660E-01
9.387930 0.850233E+00 0.524445E-01
9.932160 0.875432E+00 0.366219E-01
10.476390 0.893232E+00 0.279995E-01
11.020620 0.906918E+00 0.218597E-01
11.564840 0.917665E+00 0.178932E-01
12.109070 0.926022E+00 0.149025E-01
12.653300 0.932594E+00 0.125510E-01
where this difference comes from?
x kram is adapted for epsilon only? if no, how can i use it to calculate
"correct" refractive index from extinction coefficient?
should I use another program to do that , if so, which one, please?
Regards
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