Dear Professor Vanderbilt, Thank you for taking the time to respond to my question. I did not realize that this question is so involved. Seems like I have a lot of reading to do.
Best, Vahid > On Jan 6, 2024, at 4:01 PM, David Vanderbilt <d...@physics.rutgers.edu> wrote: > > CAUTION: The Sender of this email is not from within Dalhousie. > > Vahid, > > The details are probably complicated, but probably the short answer > is that Fe is a centrosymmetric collinear magnet. In this case > the Berry curvature vanishes everywhere in the BZ in the absence > of SOC. Roughly, the SOC goes like L.S which does have an (Lz Sz) > spin-diagonal component, but typically the (L+ S-) and (L- S+) > spin-mixing terms are more active. > > I hope this helps a little... > > David > > > On Wed, 3 Jan 2024, Vahid Askarpour wrote: > >> Dear Wannier90 Users, >> >> Looking at the postw90 background paper (PRB74, 195118, 2006), in Fig. 3a, >> there is a large spike and several small spikes for the Berry curvature in >> Fe. The large peak is attributed to spin-orbit coupling with states above >> and below E_F. However, both small and large peaks produce small energy >> denominators in Eq. 31. This might be obvious to many but why is the peak >> due to spin-orbit much larger than the other peaks? >> >> Thanks, >> Vahid >> >> Vahid Askarpour >> Department of Physics and Atmospheric Science >> Dalhousie University, >> Halifax, NS >> CANADA >> _______________________________________________ >> Wannier mailing list >> Wannier@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/wannier >> > > ------------------------------------------------------------------------ > Prof. David Vanderbilt Phone: (848) 445-9049 > Department of Physics and Astronomy Email: d...@physics.rutgers.edu > Rutgers University http://www.physics.rutgers.edu/~dhv > 136 Frelinghuysen Road > Piscataway, NJ 08854-8019 USA > ------------------------------------------------------------------------ _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier
