[Pw_forum] Doubt in magnetic behaviour

[Padmaja Patnaik]

Dear all

i am calculating magnetic moment of SiC with transition metal as substitutional impurity considering supercells. I am doing with single atom substitution either at Si place or at C place. First i am doing the scf calculations then the nscf calculations to find out the density of states. Many published results shows that Cr with SiC shows ferromagnetic behaviour. But in my calculations i obtained magnetic momnet of the Cr atom as zero. The total magnetization of the sample is also giving zero value. Also the results obtained for Mn in SiC is quite different than previous published results. In Mn case i am getting very small magnetic moment which is quite less than the published values.
Is anybody working on it?  
Can anybody help me regarding this?

Thanx in advance,

Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090513/c6a7462d/attachment.htm