[Wien] Effective mass

[Laurence Marks]

N.B., maybe the density of hole states effective mass is a better term for
the VB, similarly for the CB. It would need to be something like an FD
weighting using the max energy of the VB since using EF  for occupancies
with decent sized band gaps has numerical issues.

___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Thu, Apr 9, 2026, 04:10 Laurence Marks <laurence.marks at gmail.com> wrote:

> I am referring to the standard definition of effective masses for the CB &
> VB, e.g.
> https://en.wikipedia.org/wiki/Effective_mass_(solid-state_physics). This
> is the tensor at the VB edge for holes and the CB edge for electrons.
>
> From what I can see one has to take the mstar output, do a seperate
> spaghetti type analysis to find the k-points for the LUMO/HOMO, then
> extract those by hand from the mstar data dump with, perhaps, some
> Fermi-Dirac averaging for STP, TEMPS Mermin functional. (There might be a
> cleaner method than spaghetti to find the HOMO/LUMO k-points.)
>
> ___
> Emeritus Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Thu, Apr 9, 2026, 03:47 Rubel, Oleg <rubelo at mcmaster.ca> wrote:
>
>> Are you referring to the transport-equivalent effective mass for
>> degenerate bands, perhaps in the sense of Sec. IIIB of this paper on the
>> ABINIT implementation: https://arxiv.org/abs/1708.05890
>> mstar uses degenerate perturbation theory and can obtain masses
>> associated with, for example, heavy-hole and light-hole branches. It also
>> reports a conductivity-related mass via Eq. (9) in our paper:
>> https://rubel75.github.io/publications/2021/Rubel-CPC_261_2021.pdf
>> However, these quantities are still associated with the resolved
>> degenerate manifold, so I am not sure we went as far as the ABINIT
>> implementation in defining a transport-equivalent effective mass for the
>> full degenerate extremum.
>>
>> Oleg
>> > -----Original Message-----
>> > From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
>> > Laurence Marks
>> > Sent: Wednesday, April 8, 2026 6:11 PM
>> > To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> > Subject: Re: [Wien] Effective mass
>> >
>> >   Caution: External email.
>> > ..not the decomposition by band and kpoint...
>> >
>> > ---
>> > Emeritus Professor Laurence Marks (Laurie) www.numis.northwestern.edu
>> > <http://www.numis.northwestern.edu>
>> > https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
>> > "Research is to see what everybody else has seen, and to think what
>> nobody
>> > else has thought" Albert Szent-Györgyi
>> >
>> > On Wed, Apr 8, 2026, 17:05 Laurence Marks <laurence.marks at gmail.com
>> > <mailto:laurence.marks at gmail.com> > wrote:
>> >
>> >
>> >       It gives them for each band. The conventional definition of
>> electron &
>> > hole effective masses are at the VB and CB edges, which is what I want,
>> not the
>> > decomposition by band.
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20260409/38ad38a7/attachment.htm>