[Pw_forum] Doubt in magnetic behaviour

[Giuseppe Mattioli]

Dear Padmaja
GGA-LSDA calculations show severe limits when treating transition metal 
impurities in a semiconductor host matrix. you should try some beyond-LDA 
approach like, e.g., the Hubbard U correction as implemented in QE.

Yours

Giuseppe
 

On Wednesday 13 May 2009 08:36:36 Padmaja Patnaik wrote:
> 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

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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