[Pw_forum] metallic BP?

[Paolo Giannozzi]

On Dec 4, 2011, at 2:11 , giacsport at libero.it wrote:

> In my first attempt I was using the Primitive Cell of BP consisting  
> of two
> atoms. It is a rhombohedral cell, a=b=c=6.06 Bohr   and  
> alpha=beta=gamma=60 deg
> (ibrav=  4, celldm(1) =6.06, celldm(3)=1)
>
>  B  0.0000  0.0000  0.0000
>  P  1.1373  1.1373  1.1373
> -2  0.0000  2.2745  2.2745
> -2  2.2745  0.0000  2.2745
> -2  2.2745  2.2745  0.0000
>
> (first 2 lines atomic coordinates, last three the lattice vectors)
> reported in the Supplementary Materials of THE JOURNAL OF CHEMICAL  
> PHYSICS
> 123, 174101 (2005)

the authors are for sure working at OCSA: Office for Complication of  
Simple Affairs.
The above structure is known to everybody not working at OCSA as  
"zincblende":
fcc lattice with two atoms.
>


P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222