[Wien] sum rules-TiC

Brik Hamida hmd.brik at gmail.com
Tue May 27 17:46:57 CEST 2014


I have calculated the optical properties of TiC. I have just followed all
the steps given in UG. The only difference , I haven't found the TiC.in2c
in order to change TOT to FERMI  but I do it in TiC.in2..I think that is ok
?? no ?

My question is about its sum rules. I found :
 sum rule 1: Int(sigma)dw 4.6253

sum rule 2: Int(eloss.w)dw     0.1719
sum rule 3: Int(eloss/w)dw    0.2839


But When I read  Claudia Ambrosch-Drax's paper (Linear optical
properties of solids within the full-potential linearized augmented
planewave method)I found That The first two give an effective number of
electrons contributing to the absorption process as a function of
energy.!!!


So, my calculations are wrong ?? But When I work on another compound I
found That sum rule (1-2) are different . Sum rule 3 is different to =
π/2 !!


Can some one help me Please ? What Can I do

Best Regards
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