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 --- On Thu, 9/6/11, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> Message: 1 Date: Thu, 9 Jun 2011 09:03:53 +0200 From: Stefano Baroni <bar...@sissa.it> Subject: Re: [Pw_forum] Doubt in spin orbit coupling To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <5D08AAE6-EBAF-4B22-A4DD-D5E2C532FABE at sissa.it> Content-Type: text/plain; charset="iso-8859-1" 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA? &? DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110609/238f5d73/attachment.htm
