[Pw_forum] Doubt in spin orbit coupling

[Padmaja Patnaik]

I have done spin polarized calculations with transition metal impurity in SiC. I am using scalar relativistic pseudopotentials. Have taken starting magnetization on Si and C as zero and on the transition metal as 0.5. The output of scf, dos and projected dos calculations are with me. Now I want to do spin-orbit coupling calculations for the same sample. The scf calcualtion takes very long time with supercells. Is there any method of doing the spin-orbit calculations on the same sample (SiC with transition metal) by taking these available results? 

Regards
Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India

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Date: Thu, 9 Jun 2011 09:03:53 +0200
From: Stefano Baroni <baroni at sissa.it>
Subject: Re: [Pw_forum] Doubt in spin orbit coupling
To: PWSCF Forum <pw_forum at pwscf.org>
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Because the magnitude of spin-orbit effects grows as the square of the atomic number (see e.g., Landau and Lifschitz, Quantum Mechanics, Sec. 72, 4th unnumbered Eq. after Eq. 72.3). SB
 
On Jun 9, 2011, at 6:43 AM, Padmaja Patnaik wrote:

> Hi All
> 
> I have a querry regarding spin orbit coupling. While doing calcualtions with a semiconductor with a heavy element as impurity, is it necessary to do spin-orbit coupling? I am using scalar-relavistic pseudopotential for the impurity element. 
> 
> Thanks in advance.
> Regards
> 
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)


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