ELPH SELFEN CARRIER DEN RANGE: Difference between revisions
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Description: List of the range of carrier density (in <math>cm^{-3}</math>) at which to compute the phonon-mediated electron self-energy and transport coefficients. | Description: List of the range of carrier density (in <math>cm^{-3}</math>) at which to compute the phonon-mediated electron self-energy and transport coefficients. | ||
{{Available|6.5. | {{Available|6.5.2}} | ||
---- | ---- | ||
From each carrier density specified in the array, a positive (electron doping) or negative (hole doping) number of electrons is added to the value of {{TAG|NELECT}} and the chemical potential computed | From each carrier density specified in the array, a positive (electron doping) or negative (hole doping) number of electrons is added to the value of {{TAG|NELECT}} and the chemical potential computed. A range of carrier densities can be defined using {{TAGO|ELPH_SELFEN_CARRIER_DEN_RANGE|l u n}}, where: | ||
* ''l'' is the lower limit of the carrier density range. | * ''l'' is the lower limit of the carrier density range. | ||
* ''u'' is the upper limit of the carrier density range. | * ''u'' is the upper limit of the carrier density range. | ||
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<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?--> | <!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?--> | ||
For example, {{TAGO|ELPH_SELFEN_CARRIER_DEN_RANGE|- | For example, {{TAGO|ELPH_SELFEN_CARRIER_DEN_RANGE|-1e20 1e20 3}} would create a list of <b>3</b> points producing densities of: | ||
elph_selfen_carrier_den= | |||
-0.100E+21 | |||
-0.100E+41 | |||
-0.100E+61 | |||
'''This is not correct behavior. This tag should not yet be made public.''' | |||
==Related tags and articles== | ==Related tags and articles== | ||
* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | * [[Transport coefficients including electron-phonon scattering|Transport calculations]] | ||
Revision as of 13:36, 15 October 2025
ELPH_SELFEN_CARRIER_DEN_RANGE = [real array]
Description: List of the range of carrier density (in [math]\displaystyle{ cm^{-3} }[/math]) at which to compute the phonon-mediated electron self-energy and transport coefficients.
| Mind: Available as of VASP 6.5.2 |
From each carrier density specified in the array, a positive (electron doping) or negative (hole doping) number of electrons is added to the value of NELECT and the chemical potential computed. A range of carrier densities can be defined using ELPH_SELFEN_CARRIER_DEN_RANGE = l u n, where:
- l is the lower limit of the carrier density range.
- u is the upper limit of the carrier density range.
- n is the number of steps between the two limits.
| Important: When l or u is set to positive, electrons are added, i.e., n-doping. When l or u is set to negative, electrons are removed from (holes are added to) the system, i.e., p-doping. |
For example, ELPH_SELFEN_CARRIER_DEN_RANGE = -1e20 1e20 3 would create a list of 3 points producing densities of:
elph_selfen_carrier_den= -0.100E+21 -0.100E+41 -0.100E+61
This is not correct behavior. This tag should not yet be made public.