|
|
| Line 14: |
Line 14: |
| <!--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?--> |
|
| |
|
| The chemical potential can be set as a shift with respect to the Fermi level as alternative to {{TAG|ELPH_SELFEN_MU}}.
| | For example, {{TAGO|ELPH_SELFEN_TEMPS_RANGE|0 700 41}} 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>. |
| A range of chemical potentials can be defined using {{TAG|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.
| |
| <!--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
| |
|
| |
|
| ==Related tags and articles== | | ==Related tags and articles== |
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.
For example, ELPH_SELFEN_TEMPS_RANGE = 0 700 41 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].
Related tags and articles
