ELPH SELFEN CARRIER DEN: Difference between revisions
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{{TAGDEF|ELPH_SELFEN_CARRIER_DEN|[real array]|0.0}} | {{TAGDEF|ELPH_SELFEN_CARRIER_DEN|[real array]|0.0}} | ||
Description: List of additional carrier densities in units of <math>m^{-3}</math> at which to compute the electron | Description: List of additional carrier densities in units of <math>m^{-3}</math> at which to compute the phonon-mediated electron self-energy and transport coefficients. | ||
{{Available|6.5.0}} | {{Available|6.5.0}} | ||
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In the above tables, the number of elements in {{TAG|ELPH_SELFEN_CARRIER_DEN}} determines the number of columns, while the number of elements in {{TAG|ELPH_SELFEN_TEMPS}} determines the number of rows. | |||
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. 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. Alternatively, one can specify the chemical potential directly and determine the carrier concentration using {{TAG|ELPH_SELFEN_MU}}. | ||
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==Related tags and articles== | ==Related tags and articles== | ||
* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | * [[Transport coefficients including electron-phonon scattering|Transport calculations]] | ||
* [[Electron-phonon accumulators]] | |||
* {{TAG|ELPH_RUN}} | * {{TAG|ELPH_RUN}} | ||
* {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} | * {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} | ||
Latest revision as of 08:25, 28 February 2025
ELPH_SELFEN_CARRIER_DEN = [real array]
Default: ELPH_SELFEN_CARRIER_DEN = 0.0
Description: List of additional carrier densities in units of 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.
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.