ELPH SELFEN CARRIER PER CELL: Difference between revisions

Latest revision as of 08:39, 28 February 2025

ELPH_SELFEN_CARRIER_PER_CELL = [real array]
Default: ELPH_SELFEN_CARRIER_PER_CELL = 0.0

Description: List of additional number of carriers for which to compute the phonon-mediated electron self-energy and transport coefficients.

Mind: Available as of VASP 6.5.0

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).

For example, ELPH_SELFEN_CARRIER_PER_CELL = 0.001 0.01 0.1 means that the number of electrons per cell NELECT = 18 will be increased by the specified values which will produce the following table in the Chemical potential calculation section in the OUTCAR file

                  Number of electrons per cell
                  ----------------------------
T=      0.00000000    18.00100000    18.01000000    18.10000000
T=    100.00000000    18.00100000    18.01000000    18.10000000
T=    200.00000000    18.00100000    18.01000000    18.10000000
T=    300.00000000    18.00100000    18.01000000    18.10000000
T=    400.00000000    18.00100000    18.01000000    18.10000000
T=    500.00000000    18.00100000    18.01000000    18.10000000
                  ----------------------------
                      Chemical potential
                  ----------------------------
T=      0.00000000     3.94721622     4.38382135     4.91829386
T=    100.00000000     3.94656996     4.38304274     4.91799255
T=    200.00000000     3.94463398     4.38100398     4.91688588
T=    300.00000000     3.94140548     4.37778815     4.91488514
T=    400.00000000     3.93688727     4.37341919     4.91204101
T=    500.00000000     3.93108216     4.36792102     4.90841405
                  ----------------------------

The number of elements in ELPH_SELFEN_CARRIER_PER_CELL determines the number of columns in the tables above, while ELPH_SELFEN_TEMPS determines the number of rows. Specifying more than one carrier density in ELPH_SELFEN_CARRIER_PER_CELL creates additional electron-phonon accumulators.

Instead of specifying the number of carriers, it is possible to specify an additional carrier density in units of ${m^{-3}}$ via the ELPH_SELFEN_CARRIER_DEN tag. Alternatively, one can specify the chemical potential and determine the carrier concentration using ELPH_SELFEN_MU.

@@ Line 2: / Line 2: @@
 {{TAGDEF|ELPH_SELFEN_CARRIER_PER_CELL|[real array]|0.0}}
-Description: List of additional number of carriers for which to compute the electron-phonon self-energy and transport coefficients.
+Description: List of additional number of carriers for which to compute the phonon-mediated electron self-energy and transport coefficients.
 {{Available|6.5.0}}
 ----
@@ Line 30: / Line 30: @@
                     ----------------------------
-The number of elements in {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} will determine the number of columns in the tables above, while {{TAG|ELPH_SELFEN_TEMPS}} the number of rows.
+The number of elements in {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} determines the number of columns in the tables above, while {{TAG|ELPH_SELFEN_TEMPS}} determines the number of rows.
+Specifying more than one carrier density in {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} creates additional [[Electron-phonon accumulators | electron-phonon accumulators]].
 Instead of specifying the number of carriers, it is possible to specify an additional carrier density in units of <math>{m^{-3}}</math> via the {{TAG|ELPH_SELFEN_CARRIER_DEN}} tag. Alternatively, one can specify the chemical potential and determine the carrier concentration using {{TAG|ELPH_SELFEN_MU}}.
@@ Line 36: / Line 37: @@
 ==Related tags and articles==
 * [[Transport coefficients including electron-phonon scattering|Transport calculations]]
+* [[Electron-phonon accumulators]]
 * {{TAG|ELPH_RUN}}
 * {{TAG|ELPH_SELFEN_CARRIER_DEN}}