ELPH SELFEN CARRIER PER CELL: Difference between revisions

Latest revision as of 14:28, 18 December 2024

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 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).

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 will determine the number of columns in the tables above, while ELPH_SELFEN_TEMPS the number of rows.

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_PER_CELL tag. Alternatively, one can specify the chemical potential and determine the carrier concentration using ELPH_SELFEN_MU.

@@ Line 1: / Line 1: @@
-{{elph_release}}
 {{DISPLAYTITLE:ELPH_SELFEN_CARRIER_PER_CELL}}
 {{TAGDEF|ELPH_SELFEN_CARRIER_PER_CELL|[real array]|0.0}}
@@ Line 34: / Line 33: @@
 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_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}}.