ELPH SELFEN TEMPS RANGE: Difference between revisions

Latest revision as of 10:37, 21 October 2025

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 41 points from 0 K to 700 K. This is printed in the OUTCAR file:

elph_selfen_temps=
      0.000
     17.500
     35.000
  ...
    665.000
    682.500
    700.000

At each temperature an electron-phonon calculation is performed, rather than defining it manually using ELPH_SELFEN_TEMPS.

@@ Line 12: / Line 12: @@
 * ''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}}.
-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-->
+For example, {{TAGO|ELPH_SELFEN_TEMPS_RANGE|0 700 41}} would create a list of <b>41</b> points from 0 K to 700 K. This is printed in the {{FILE|OUTCAR}} file:
+ elph_selfen_temps=
+.000
+.500
+.000
+   ...
+.000
+.500
+.000
+At each temperature an electron-phonon calculation is performed, rather than defining it manually using {{TAG|ELPH_SELFEN_TEMPS}}.
-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==
 * [[Transport coefficients including electron-phonon scattering|Transport calculations]]
 * [[Electron-phonon accumulators]]
+* [[Chemical potential in electron-phonon interactions]]
 * {{TAG|ELPH_RUN}}
 * {{TAG|ELPH_SELFEN_MU}}