ELPH SELFEN CARRIER DEN: Difference between revisions

Revision as of 08:52, 18 October 2024

   Warning: This page is under construction!
   
   This page contains information about the upcoming VASP 6.5.0 release.
   Content on this page is subject to change and may be missing important information.

ELPH_SELFEN_CARRIER_PER_CELL = [real array]
Default: ELPH_SELFEN_CARRIER_PER_CELL = 0.0

Description: list of additional number of carriers 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 NELECT and the chemical potential computed for the list of temperatures specified by 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 ${m^{-3}}$ by using the ELPH_SELFEN_CARRIER_DEN 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_DEN}}
+{{DISPLAYTITLE:ELPH_SELFEN_CARRIER_PER_CELL}}
-{{TAGDEF|ELPH_SELFEN_CARRIER_DEN|[real array]|0.0}}
+{{TAGDEF|ELPH_SELFEN_CARRIER_PER_CELL|[real array]|0.0}}
-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.
+Description: list of additional number of carriers 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 {{TAG|NELECT}} and the chemical potential computed for the list of temperatures specified by {{TAG|ELPH_SELFEN_TEMPS}}.
+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}}.
+A positive number adds electrons (electron doping), while a negative one removes (hole doping).
-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}}.
+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}}.
 The information related to the chemical potential calculation can be found under the <tt>Chemical potential calculation</tt> section in the {{FILE|OUTCAR}}.