Dear Prof. Daniele
A recent work (J. Mater. Chem. C, 2020, 8, 8856) pointed out that the effective dielectric tensor of 2D-materials can be defined as
How do I get the polarizability "\alpha_{2D}" by Yambo.
Best,
Pang
How do I get the 2D-materials polarizability by Yambo
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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How do I get the 2D-materials polarizability by Yambo
School of Physics, Shandong University
Jinan, CHINA
Jinan, CHINA
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: How do I get the 2D-materials polarizability by Yambo
Dear Yuan,
you can either you system as 3D (i.e. without the inclusion of truncated Coulomb cutoff) and extract the alpha_2d performing calculation for different supercelll size as in Eq.16 of Cudazzo et al. PHYSICAL REVIEW B 84, 085406 (2011).
Otherwise, including the coulomb cutoff yambo print in output alpha defined as alpha=-X/q^2 where X is the response function.
Best,
Daniele
you can either you system as 3D (i.e. without the inclusion of truncated Coulomb cutoff) and extract the alpha_2d performing calculation for different supercelll size as in Eq.16 of Cudazzo et al. PHYSICAL REVIEW B 84, 085406 (2011).
Otherwise, including the coulomb cutoff yambo print in output alpha defined as alpha=-X/q^2 where X is the response function.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
- Posts: 17
- Joined: Fri Mar 05, 2021 2:26 pm
Re: How do I get the 2D-materials polarizability by Yambo
Dear Prof. Daniele
I have a new confusion. Does the "El. density" in the report file when solving the BSE, represents the density of electron-hole pairs (exciton)?
[07.01] QP corrections report
==============================
[X+QP] === General ===
[X+QP] Electronic Temperature : 0.000000 0.000000 [eV K]
[X+QP] Bosonic Temperature : 0.000000 0.000000 [eV K]
[X+QP] Finite Temperature mode : no
[X+QP] El. density : 0.13917E+24 [cm-3]
[X+QP] Fermi Level : -0.850359 [eV]
Best,
Pang
I have a new confusion. Does the "El. density" in the report file when solving the BSE, represents the density of electron-hole pairs (exciton)?
[07.01] QP corrections report
==============================
[X+QP] === General ===
[X+QP] Electronic Temperature : 0.000000 0.000000 [eV K]
[X+QP] Bosonic Temperature : 0.000000 0.000000 [eV K]
[X+QP] Finite Temperature mode : no
[X+QP] El. density : 0.13917E+24 [cm-3]
[X+QP] Fermi Level : -0.850359 [eV]
Best,
Pang
School of Physics, Shandong University
Jinan, CHINA
Jinan, CHINA
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: How do I get the 2D-materials polarizability by Yambo
Dear Pang,
no, this is the electron density.
Best,
Daniele
no, this is the electron density.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/