Re^2:Sites and atomic positions (in English)

Posted on : March 08, 2008 (Sat) 20:08:36

by Haris

>In order to get a better agreement with experiments concerning
>band gaps, introducing the vacancy site is preferable.
>zincblende lattice has a fcc Bravai lattice containing two atoms
>per unit cell. If we add two additional vacancy sites, it has 4
>atoms per unit cell.
>
>For wurtzite structures, you may either with or without vacancy
>sites. Introducing the extra vacances may give better results.
>
>
>>Based on sample of (In,Mn)As provided by Prof. Akai in cpa2002v006d, the input file was written using extra empty muffin-tin potentials on the antibond site.
>>Do I have to put the same extra empty muffin-tin potentials for wurtzite structure?
>>And also about the atom positions, it was written only 4 atoms in the unit cell, but as I know that zinc-blende lattice has 8 atom in the unit cell. Why?
>>Could somebody help me?
>>
>># Sample of(In,Mn)As provided by Prof. Akai
>>go data/inmn6mn0as0as fcc 11.45,,,,,,
>>0.001 1.4 nrl mjw mag 2nd
>>update 4 40 0.024
>>4
>>InMn 4 1 0 2 49 94
>> 25 6
>> 25 0
>> 33 0
>>As 1 1 0 2 33 100
>>Vc1 1 1 0 0 0 100
>>Vc2 1 1 0 0 0 100
>>4
>>0.0 0.0 0.0 InMn
>>0.25 0.25 0.25 As
>>0.5 0.5 0.5 Vc1
>>0.75 0.75 0.75 Vc2
>>
>>
>># My input file for ZnO wurtzite structure
>> go znvo25
>> hcp 6.1404 1.60237 1.0 90.0 90.0 120.0
>> 0.001 3.0 sra mjw mag
>> 2nd update 4 100 0.020
>> 2
>> ZnV 3 1 0 2 30 75
>> 23 25
>> 23 0
>> O 1 1 0 2 8 100
>> 4
>> 0.33333 0.66666 0.00000 ZnV
>> 0.66666 0.33333 0.50000 ZnV
>> 0.33333 0.66666 0.34500 O
>> 0.66666 0.33333 0.84500 O