Dear All
I want to calculate lattice constants
a, and c and bulk modulus of w-ZnO. For this purpose:
I take experimental lattice
constants (a= 3.25 Ang. and c = 5.206 Ang. and by changing these values
into bohr.) and first take different
values above and below a and do scf calculations to optimize a. As
in case of W ZnO (Hexagonal and Trigonal P) ibrav= 4 and celldm(3)
=c/a is used. So when I change a (celldm (1))I have to change celldm
(3). In this way I get lattice constant a which is nearly same as
experimental with 2 percent error.
Then I fix this lattice constant a
(celldm (1)) and change lattice constant c (By taking different
values above and below experimental value of c). As c changes celldm
(3) also changes. In this way I get lattice constant c which is very
close to experimental lattice constant with a little error of 2
percent.
The output data for the
calculation of c by fixing a I use to calculate BULK modulus for
ZnO. Again these results are comparable with experimental and already
calculated
results by different techniques .
Now I want to know that, Is my
calculation procedure is right?
Best Regards
Muhammad Zafar
PhD Scholar
Department of Physics
The Islamia University of Bahawalpur,Pakistan
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