ELPH SELFEN TEMPS RANGE: Difference between revisions
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{{DISPLAYTITLE: | {{DISPLAYTITLE:ELPH_SELFEN_TEMPS_RANGE}} | ||
{{TAGDEF| | {{TAGDEF|ELPH_SELFEN_TEMPS_RANGE|[real array]}} | ||
Description: The range of | Description: The range of temperatures (in K) at which to compute the phonon-mediated electron self-energy and transport coefficients. | ||
{{Available|6.5.0}} | {{Available|6.5.0}} | ||
---- | ---- | ||
This list of temperatures is used to determine the chemical potential, the occupation factors entering the electron self-energy due to electron-phonon coupling as well as the transport coefficients in the context of a [[Transport_coefficients_including_electron-phonon_scattering|transport calculation]]. | |||
A range of temperatures can be defined using {{TAGO|ELPH_SELFEN_TEMPS_RANGE|l u n}}, where: | |||
* ''l'' is the lower limit of the temperature range. | |||
* ''u'' is the upper limit of the temperature range. | |||
* ''n'' is the number of steps between the two limits. | |||
<!--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?--> | |||
The chemical potential can be set as a shift with respect to the Fermi level as alternative to {{TAG|ELPH_SELFEN_MU}}. | The chemical potential can be set as a shift with respect to the Fermi level as alternative to {{TAG|ELPH_SELFEN_MU}}. | ||
A range of chemical potentials can be defined using {{TAG|ELPH_SELFEN_MU_RANGE}} = A B C , where: | A range of chemical potentials can be defined using {{TAG|ELPH_SELFEN_MU_RANGE}} = A B C , where: | ||
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* C is the number of steps to take between the two. | * C is the number of steps to take between the two. | ||
<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial--> | <!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial--> | ||
The chemical potential is determined for the list of temperatures {{TAG|ELPH_SELFEN_TEMPS}} and carrier concentrations specified by | |||
{{TAG|ELPH_SELFEN_CARRIER_DEN}} or {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}}. You can also express a range of temperatures using {{TAG|ELPH_SELFEN_TEMPS_RANGE}}. Alternatively, one can specify the chemical potential and determine the carrier concentration using {{TAG|ELPH_SELFEN_MU}}. | |||
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|6.5.0}} | |||
---- | |||
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 for the list of temperatures specified by {{TAG|ELPH_SELFEN_TEMPS}}. 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. | |||
* ''u'' is the upper limit of the carrier density range. | |||
* ''n'' is the number of steps to take between the two. | |||
{{NB|important|When ''l'' or ''u'' is set to positive, electrons are added, i.e., ''n''-doping; when negative. When ''l'' or ''u'' is set to negative, electrons are removed from the system, i.e., ''p''-doping.}} | |||
<!--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_MU_RANGE|-1.0 1.0 101}} would create a list of <b>101</b> points around the Fermi level between <math>E_F - 1.0</math> and <math>E_F + 1.0</math>. | |||
ELPH_SELFEN_TEMPS_RANGE=0 700 41 | ELPH_SELFEN_TEMPS_RANGE=0 700 41 | ||
Revision as of 10:10, 15 October 2025
ELPH_SELFEN_TEMPS_RANGE = [real array]
Description: The range of temperatures (in K) at which to compute the phonon-mediated electron self-energy and transport coefficients.
| Mind: Available as of VASP 6.5.0 |
This list of temperatures is used to determine the chemical potential, the occupation factors entering the electron self-energy due to electron-phonon coupling as well as the transport coefficients in the context of a transport calculation.
A range of temperatures can be defined using ELPH_SELFEN_TEMPS_RANGE = l u n, where:
- l is the lower limit of the temperature range.
- u is the upper limit of the temperature range.
- n is the number of steps between the two limits.
The chemical potential can be set as a shift with respect to the Fermi level as alternative to ELPH_SELFEN_MU. A range of chemical potentials can be defined using ELPH_SELFEN_MU_RANGE = A B C , where:
- A is the lower limit of the chemical potential range.
- B is the upper limit of the chemical potential range.
- C is the number of steps to take between the two.
The chemical potential is determined for the list of temperatures ELPH_SELFEN_TEMPS and carrier concentrations specified by
ELPH_SELFEN_CARRIER_DEN or ELPH_SELFEN_CARRIER_PER_CELL. You can also express a range of temperatures using ELPH_SELFEN_TEMPS_RANGE. Alternatively, one can specify the chemical potential and determine the carrier concentration using ELPH_SELFEN_MU.
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 6.5.0 |
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 for the list of temperatures specified by ELPH_SELFEN_TEMPS. 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 to take between the two.
| Important: When l or u is set to positive, electrons are added, i.e., n-doping; when negative. When l or u is set to negative, electrons are removed from the system, i.e., p-doping. |
For example, ELPH_SELFEN_MU_RANGE = -1.0 1.0 101 would create a list of 101 points around the Fermi level between [math]\displaystyle{ E_F - 1.0 }[/math] and [math]\displaystyle{ E_F + 1.0 }[/math].
ELPH_SELFEN_TEMPS_RANGE=0 700 41