[QE-users] How to find suitable direction for transferred momentum qi in turbo_eels.x code

[Timrov Iurii]

Dear Andrey,


The transferred momentum is specified in Cartesian coordinates, in units of 2*pi/a, where 'a' is the lattice parameter (please see q-e/TDDFPT/Doc/INPUT_EELS.txt).


> How to find suitable direction for transferred momentum


You can specify q = (q1, q2, q3) in any direction you want (e.g. check the Brillouin zone for your system, and see in particular which high-symmetry direction you have). Maybe you can check the literature, pick up some specific direction for a specific material, and try to reproduce the published result. This should give you an idea how it works.


Greetings,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Andrey Chibisov <andreichibisov at yandex.ru>
Sent: Sunday, July 19, 2020 8:50:38 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] How to find suitable direction for transferred momentum qi in turbo_eels.x code

Dear colleagues,
I try to calculate EELS spectra for graphene/hBN (two single layer).
How to find suitable direction for transferred momentum qi in turbo_eels.x code for this system?
I need to find acoustic plasmons modes
--
Best regards,
Dr. Andrey Chibisov, Ph.D.
Senior Researcher,
Laboratory of Numerical Methods in Mathematical Physics,
Computing Center of the Russian Academy of Sciences.
Khabarovsk, Russia
Web page: https://www.researchgate.net/profile/A_Chibisov
https://www.linkedin.com/in/andrey-chibisov-98625355/

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