[Wien] How to calculate AHC in wien2k?

[Rubel, Oleg]

Dear Samir,

It is not possible to get AHC in WIEN2k without wannier90, as far as I know. My understanding is that one needs to get the Berry curvature Omega(k) (we only have the Berry phase). Also, we need a very fine k mesh (something like 200x200x200 for iron) to resolve fast-changing Omega(k) on the Fermi surface.

Would you mind sharing your experience related to WIEN2k interface to wannier90? What is your reason to avoid Wannier?

Thank you
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

> On Jun 21, 2022, at 3:39 AM, Samir Rom <samirrom7 at gmail.com> wrote:
> 
> Dear Wien2k users,
> 
> Is it possible to compute Anomalous Hall Conductivity (AHC) value in Wien2k self-consistently without first building an effective model using the maximally localised generalised Wannier function (MLWF)?
> 
> Best regards,
> SAMIR ROM
> Senior Research Fellow (SRF)
> Department of Condensed Matter Physics and Material Sciences.
> S N Bose National Centre for Basic Sciences
> JD Block, Sector-III, Salt lake City, Kolkata-700106
> West Bengal 
> India
> 
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