ELPH SELFEN CARRIER DEN: Difference between revisions

Revision as of 09:16, 18 October 2024

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ELPH_SELFEN_CARRIER_DEN = [real array]
Default: ELPH_SELFEN_CARRIER_DEN = 0.0

Description: list of additional carrier densities in units of $m^{-3}$ at which to compute the electron-phonon self-energy and transport coefficients.

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.

Instead of specifying a carrier density, it is possible to explicitly specify the additional number of electrons to be added by using the ELPH_SELFEN_CARRIER_PER_CELL tag. Alternatively, one can specify the chemical potential and determine the carrier concentration using ELPH_SELFEN_MU.

The information related to the chemical potential calculation can be found under the Chemical potential calculation section in the OUTCAR.

@@ Line 1: / Line 1: @@
 {{elph_release}}
-{{DISPLAYTITLE:ELPH_SELFEN_CARRIER_PER_CELL}}
+{{DISPLAYTITLE:ELPH_SELFEN_CARRIER_DEN}}
-{{TAGDEF|ELPH_SELFEN_CARRIER_PER_CELL|[real array]|0.0}}
+{{TAGDEF|ELPH_SELFEN_CARRIER_DEN|[real array]|0.0}}
-Description: list of additional number of carriers at which to compute the electron-phonon self-energy and transport coefficients.
+Description: list of additional carrier densities in units of <math>m^{-3}</math> at which to compute the electron-phonon self-energy and transport coefficients.
 ----
-Each number of carriers specified in the array is added to the value of {{TAG|NELECT}} and the chemical potential computed for the list of temperatures specified by {{TAG|ELPH_SELFEN_TEMPS}}.
+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 positive number adds electrons (electron doping), while a negative one removes (hole doping).
-Instead of specifying the number of carriers, it is possible to specify an additional carrier density in units of <math>{m^{-3}}</math> by using the {{TAG|ELPH_SELFEN_CARRIER_DEN}} tag. Alternatively, one can specify the chemical potential and determine the carrier concentration using {{TAG|ELPH_SELFEN_MU}}.
+Instead of specifying a carrier density, it is possible to explicitly specify the additional number of electrons to be added by using the {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} tag. Alternatively, one can specify the chemical potential and determine the carrier concentration using {{TAG|ELPH_SELFEN_MU}}.
 The information related to the chemical potential calculation can be found under the <tt>Chemical potential calculation</tt> section in the {{FILE|OUTCAR}}.