ELPH SELFEN CARRIER PER CELL: Difference between revisions
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{{TAGDEF|ELPH_SELFEN_CARRIER_PER_CELL|[real array]|0.0}} | {{TAGDEF|ELPH_SELFEN_CARRIER_PER_CELL|[real array]|0.0}} | ||
Description: | Description: List of additional number of carriers for which to compute the electron-phonon self-energy and transport coefficients. | ||
{{Available|6.5.0}} | |||
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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}}. | 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}}. | ||
==Related tags and articles== | |||
* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | |||
* {{TAG|ELPH_RUN}} | |||
* {{TAG|ELPH_SELFEN_CARRIER_DEN}} | |||
* {{TAG|ELPH_SELFEN_MU}} | |||
* {{TAG|ELPH_SELFEN_TEMPS}} | |||
* {{TAG|NELECT}} | |||
[[Category:INCAR tag]][[Category:Electron-phonon_interactions]] | |||
Latest revision as of 14:24, 17 January 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 electron-phonon 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 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 via the ELPH_SELFEN_CARRIER_DEN tag. Alternatively, one can specify the chemical potential and determine the carrier concentration using ELPH_SELFEN_MU.