[Wien] Optical Properties

[Haleh Safdari]

Dear Wien2k Users and Dr. Rahnama,
First of all thank you very much for your very kind reply to my previous post. You have stated that what we read at “0 eV” for the real part of epsilon in case.epsilon is the dielectric constant of our material. Do you mean by this “0 eV” the Fermi energy of our system or the “Emin” entered in line 2 of the file case.injoint?
I performed the optic calculations for MgO (space group #225 Fm-3m) using WIEN2k 07.3 (Release 13/8/2007) with the input files given below. I obtained about 2.45 for the real part of the epsilon which is four times smaller than the experimentally measured static dielectric constant of 9.8. Is the value 2.45 the dielectric constant per formula unit and for reaching to the experimental value I need to multiply it by the number of formula units residing inside a unit cell of MgO (4 * 2.45 = 9.8)?  
I’d be very grateful to you for your help.
Haleh Safdari

 
 
MgO.inop
99999 1       number of k-points, first k-point 
-5.0 2.2      Emin, Emax for matrix elements
1             number of choices (columns in *outmat) - 0: MME into case.mme
1             Re xx

OFF           ON/OFF   writes MME to unit 4
MgO.injoint
1  9999 9999              : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd 
ryd                    : output units  eV / ryd  / cm-1
4                      : SWITCH  
1                      : NUMBER OF COLUMNS

0.1  0.1  0.3          : BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY)
 
MgO.inkram
  0.1    Gamma: broadening of interband spectrum
  0.0    energy shift (scissors operator)
  0      add intraband contributions? yes/no: 1/0
  12.6   plasma frequencies  (from joint, opt 6)

  0.20   Gammas for Drude terms
 
 
 


--- On Tue, 4/5/10, hossien rahnama <h_rahnamay at yahoo.com> wrote:


From: hossien rahnama <h_rahnamay at yahoo.com>
Subject: Re: [Wien] Optical Properties
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Tuesday, 4 May, 2010, 10:50 PM







Dear Ms.Safdari,
For calculation of static dielectric constant, you must be use from real curve of dielectric function in zero eV.
Best wishes,
Rahnama

Dr. H.A.Rahnamaye Aliabad
Department of physics,Tarbiat Moallem university of Sabzevar,
Sabzevar,Iran

--- On Tue, 5/4/10, Haleh Safdari <hsafdari at yahoo.com> wrote:


From: Haleh Safdari <hsafdari at yahoo.com>
Subject: [Wien] Optical Properties
To: wien at zeus.theochem.tuwien.ac.at
Date: Tuesday, May 4, 2010, 11:31 PM







Dear Wien2k Users, 
 Is what we read in file case.epsilon from the optic (KRAM) calculations 
the usual static dielectric constant (relative electric permittivity) of our material? 
  
Thanks a lot. 
Haleh Safdari


-----Inline Attachment Follows-----


_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



-----Inline Attachment Follows-----


_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100505/561b8c9d/attachment.htm>