ELPH SELFEN CARRIER DEN: Difference between revisions
(Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_CARRIER_DEN}} {{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-phonon self-energy and transport coefficients. ---- 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 {{TAG|NELECT}} and the chemical potential com...") |
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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 {{TAG|NELECT}} and the chemical potential computed for the list of temperatures specified by {{TAG|ELPH_SELFEN_TEMPS}}. | 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 {{TAG|NELECT}} and the chemical potential computed for the list of temperatures specified by {{TAG|ELPH_SELFEN_TEMPS}}. | ||
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 and determine the carrier concentration using {{TAG|ELPH_SELFEN_MU}}. | For example, if {{TAGO|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 | |||
---------------------------- | |||
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 | |||
---------------------------- | |||
The number of elements in {{TAG|ELPH_SELFEN_CARRIER_DEN}} determines the number of columns, the number of elements in {{TAG|ELPH_SELFEN_TEMPS}} the number of rows in the tables above. | |||
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}}. | |||
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}}. | ||
Latest revision as of 10:54, 18 October 2024
Warning: This page is under construction! This page contains information about the upcoming VASP 6.5.0 release. Content on this page is subject to change and may be missing important information.
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 electron-phonon self-energy and transport coefficients.
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
----------------------------
The number of elements in ELPH_SELFEN_CARRIER_DEN determines the number of columns, the number of elements in ELPH_SELFEN_TEMPS the number of rows in the tables above.
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.