[Wien] Band structure sensitivity to RMT reduction

[Laurence Marks]

Remember, SOC is only within the RMTs, see
http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf

N.B., if the RMTs are too large you may also have leakage. For instance,
with NiO (for instance) if too large an RMT is used for the Ni the O 2p
states can leak into the Ni RMT which can lead to anomalies with +U or
-eece.

On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel <rubelo at mcmaster.ca> wrote:

> Dear Wien2k Community,
>
> I compute the band structure of TaAs. The steps are set in the tutorial
> file "TaAs topological.pdf" available via the download link below. In
> the tutorial, I recommended a 3% RMT reduction even though the
> structural relaxation is not intended. With this settings, it is
> possible to get the band structure (see file "with-SOC.pdf"), which is
> very similar to the literature.
>
> However, if the RMT redirection is skipped during initialization (RMT
> redirection = 0), the band structure transforms drastically (see file
> "with-SOC.pdf"). It seems that the value of the gap between spheres is
> not important. It is important to have it (even 0.5% is OK).
> Interestingly, the presence of a gap between MT spheres affects the band
> structure only when SOC is present. The band structure is _not_
> sensitive to the presence of a gap between MT spheres without SOC (see
> file "without-SOC.pdf").
>
> As far as I understand, the wave function is continuous in the value and
> slope at the interface between MT region and the interstitial (plane
> wave) region. Perhaps, this condition is not fulfilled in the point
> where two MT spheres touch each other? What I do not understand is why
> it has such profound consequences only with SOC? Any thought will be
> appreciated.
>
> Thank you in advance.
>
> Best regards
> Oleg
>
> Files download link (avalable for 7 days):
>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY&e=
>
> --
> 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:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs&e=
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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