[Wien] Monoclinic phase dielectric function calculation of HfO2

[jcgarcia at if.usp.br]

Dear Prof. P.Blaha and Wien users,

We are performing calculations of dielectric properties of HfO2. For cubic 
(Fm3m) and tetragonal (P42/nmc) we have obtained the optical properties without 
problem, but for the monoclinic  (P21/c)  phase we found difficulties. The real 
part of dielectric function shows always the constant value 1.0 while imaginary 
part is equal to 0.0 for any chosen range of energy. The program was suitable 
configured for 12 atoms (the number of atoms in the primitive cell). The tried 
number of k-points used was 30, after 67 and 92  (simmetrized points used in 
the case.inop) and in none case we have obtained different results. 

Please, do you have any suggestions for us? 

Sincerely yours


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Joelson Cott Garcia/J. R. Leite
Instituto de Física
Universidade de São Paulo
CP 66318, 05315-970 São Paulo, SP, Brazil
phone: 55-11-30916997 
FAX: 55-11-30916831
E-mail: jcgarcia at macbeth.if.usp.br
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