ELPH SELFEN CARRIER DEN: Difference between revisions
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{{NB|important|The {{TAG|ELPH_SELFEN_CARRIER_DEN}} adds electrons when positive, i.e., ''n''-doping; when negative, {{TAG|ELPH_SELFEN_CARRIER_DEN}} removes electrons from the system, i.e., ''p''-doping.}} | {{NB|important|The {{TAG|ELPH_SELFEN_CARRIER_DEN}} adds electrons when positive, i.e., ''n''-doping; when negative, {{TAG|ELPH_SELFEN_CARRIER_DEN}} removes electrons from the system, i.e., ''p''-doping.}} | ||
For example, if {{ | For example, if {{TAG|ELPH_SELFEN_CARRIER_DEN|1e+16 1e+17 1e+18}} the <tt>Chemical potential</tt> section in the {{FILE|OUTCAR}} file might show something like | ||
Number of electrons per cell | Number of electrons per cell | ||
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Specifying more than one carrier density in {{TAG|ELPH_SELFEN_CARRIER_DEN}} creates additional [[Electron-phonon accumulators | electron-phonon accumulators]]. | Specifying more than one carrier density in {{TAG|ELPH_SELFEN_CARRIER_DEN}} creates additional [[Electron-phonon accumulators | electron-phonon accumulators]]. | ||
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. You can also express the number of electrons in a range using {{TAG|ELPH_SELFEN_CARRIER_DEN_RANGE}}. Alternatively, one can specify the chemical potential directly and determine the carrier concentration using {{TAG|ELPH_SELFEN_MU}}. | 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.<!-- You can also express the number of electrons in a range using {{TAG|ELPH_SELFEN_CARRIER_DEN_RANGE}}.--> Alternatively, one can specify the chemical potential directly 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}}. | The information related to the chemical potential calculation can be found under the <tt>Chemical potential calculation</tt> section in the {{FILE|OUTCAR}}. | ||
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* [[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_RANGE}} | |||
* {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} | * {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} | ||
* {{TAG|ELPH_SELFEN_TEMPS}} | * {{TAG|ELPH_SELFEN_TEMPS}} | ||
Latest revision as of 08:07, 24 October 2025
ELPH_SELFEN_CARRIER_DEN = [real array]
Default: ELPH_SELFEN_CARRIER_DEN = 0.0
Description: List of additional carrier densities in units of [math]\displaystyle{ cm^{-3} }[/math] at which to compute the phonon-mediated electron self-energy and transport coefficients.
| Mind: Available as of VASP 6.5.0 |
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 NELECT and the chemical potential computed for the list of temperatures specified by ELPH_SELFEN_TEMPS.
| Important: The ELPH_SELFEN_CARRIER_DEN adds electrons when positive, i.e., n-doping; when negative, ELPH_SELFEN_CARRIER_DEN removes electrons from the system, i.e., p-doping. |
For example, if ELPH_SELFEN_CARRIER_DEN = 1e+16 1e+17 1e+18 the Chemical potential section in the OUTCAR file might show something like
Number of electrons per cell
----------------------------
T= 0.00000000 18.00000048 18.00000477 18.00004770
T= 100.00000000 18.00000048 18.00000477 18.00004770
T= 200.00000000 18.00000048 18.00000477 18.00004770
T= 300.00000000 18.00000048 18.00000477 18.00004770
T= 400.00000000 18.00000048 18.00000477 18.00004770
T= 500.00000000 18.00000048 18.00000477 18.00004770
----------------------------
Chemical potential
----------------------------
T= 0.00000000 3.59844447 3.63257112 3.70609450
T= 100.00000000 3.59030071 3.62874001 3.70431410
T= 200.00000000 3.56867975 3.61741491 3.69897926
T= 300.00000000 3.56382644 3.60063388 3.69013925
T= 400.00000000 3.57552043 3.59226062 3.67812706
T= 500.00000000 3.58994519 3.59815865 3.66491104
----------------------------
In the above tables, the number of elements in ELPH_SELFEN_CARRIER_DEN determines the number of columns, while the number of elements in ELPH_SELFEN_TEMPS determines the number of rows. Specifying more than one carrier density in ELPH_SELFEN_CARRIER_DEN creates additional electron-phonon accumulators.
Instead of specifying a carrier density, it is possible to explicitly specify the additional number of electrons to be added by using the ELPH_SELFEN_CARRIER_PER_CELL tag. Alternatively, one can specify the chemical potential directly 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.