[Wien] Electron density at implanted Be nucleus in Au and Al lattice

[Lyudmila V. Dobysheva]

29 May 2010 12:46:18 from Amlan Ray
> calculations by putting beryllium atoms at the octahedral sites of 
> face centered cubic lattices Au and Al and determined the
>  electron densities at the implanted beryllium nucleus for the two cases
>  first ... without forming any supercell. 
>  electron density at Be in aluminum is higher than that in Au by 0.35%.
> Then we formed a supercell. The supercell included just one
>  more neighboring fcc cells of Au or Al and there was just one beryllium
>  atom at the octahedral site of this supercell. 
>  electron density at Be in Au is higher by 0.18% compared to that in Al. 

I think that in order to obtain a correct result you need 
to make supercell with corresponding concentration of atoms (your one Be for 2 
atoms of matrix looks for me too high concentration to simulate implantation);
to conduct full optimization of the cell (volume, c/a, internal positions of 
atoms).

Best wishes
Lyudmila Dobysheva
------------------------------------------------------------------
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
------------------------------------------------------------------
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
        lyuka17 at mail.ru
        lyu at otf.fti.udmurtia.su
http://fti.udm.ru/content/view/25/103/lang,english/
------------------------------------------------------------------