ELPH SELFEN CARRIER PER CELL: Difference between revisions
(Add accumulator links) |
No edit summary |
||
| (3 intermediate revisions by one other user not shown) | |||
| Line 9: | Line 9: | ||
A positive number adds electrons (electron doping), while a negative one removes (hole doping). | A positive number adds electrons (electron doping), while a negative one removes (hole doping). | ||
For example, {{ | For example, {{TAG|ELPH_SELFEN_CARRIER_PER_CELL|0.001 0.01 0.1}} means that the number of electrons per cell {{TAG|NELECT|18}} will be increased by the specified values which will produce the following table in the <tt>Chemical potential calculation</tt> section in the {{FILE|OUTCAR}} file | ||
Number of electrons per cell | Number of electrons per cell | ||
| Line 38: | Line 38: | ||
* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | * [[Transport coefficients including electron-phonon scattering|Transport calculations]] | ||
* [[Electron-phonon accumulators]] | * [[Electron-phonon accumulators]] | ||
* [[Chemical potential in electron-phonon interactions]] | |||
* {{TAG|ELPH_RUN}} | * {{TAG|ELPH_RUN}} | ||
* {{TAG|ELPH_SELFEN_CARRIER_DEN}} | * {{TAG|ELPH_SELFEN_CARRIER_DEN}} | ||
* {{TAG|ELPH_SELFEN_CARRIER_DEN_RANGE}} | |||
* {{TAG|ELPH_SELFEN_MU}} | * {{TAG|ELPH_SELFEN_MU}} | ||
* {{TAG|ELPH_SELFEN_MU_RANGE}} | |||
* {{TAG|ELPH_SELFEN_TEMPS}} | * {{TAG|ELPH_SELFEN_TEMPS}} | ||
* {{TAG|ELPH_SELFEN_TEMPS_RANGE}} | |||
* {{TAG|NELECT}} | * {{TAG|NELECT}} | ||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | [[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | ||
Latest revision as of 08:07, 24 October 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 [math]\displaystyle{ {m^{-3}} }[/math] via the ELPH_SELFEN_CARRIER_DEN tag. Alternatively, one can specify the chemical potential and determine the carrier concentration using ELPH_SELFEN_MU.