ELPH SELFEN CARRIER DEN RANGE - Revision history

Csheldon at 09:04, 10 March 2026

2026-03-10T09:04:36Z

← Older revision		Revision as of 09:04, 10 March 2026
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	Description: List of carrier density ranges in logarithmic scale (in <math>cm^{-3}</math>) at which to compute the phonon-mediated electron self-energy and transport coefficients.		Description: List of carrier density ranges in logarithmic scale (in <math>cm^{-3}</math>) at which to compute the phonon-mediated electron self-energy and transport coefficients.
	~~<!--~~{{Available\|6.5.~~2}}-->~~		{{Available\|6.6.0}}
	~~{{not released~~}}

	----		----

Singraber at 08:12, 24 October 2025

2025-10-24T08:12:36Z

← Older revision		Revision as of 08:12, 24 October 2025
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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. A range of carrier densities can be defined using {{~~TAGO~~\|ELPH_SELFEN_CARRIER_DEN_RANGE\|l u n}}, where:		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. A range of carrier densities can be defined using {{TAG\|ELPH_SELFEN_CARRIER_DEN_RANGE\|l u n}}, where:
	* ''l'' is the lower limit of the carrier density range.		* ''l'' is the lower limit of the carrier density range.
	* ''u'' is the upper limit of the carrier density range.		* ''u'' is the upper limit of the carrier density range.
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	<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->		<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->

	You can add the range (''l'' ''u'' ''n'') N times, so you can have several different meshes of holes or electrons or both. For example, {{~~TAGO~~\|ELPH_SELFEN_CARRIER_DEN_RANGE\|-1e20 -1e16 51 1e20 1e16 51}} would create a list of two meshes of carrier densities, (<code>-1e20 -1e16 51</code>) and (<code>1e20 1e16 51</code>). The first mesh has <code>51</code> carrier densities of holes between <code>-1e16</code> and <code>-1e20</code>; the second mesh has <code>51</code> carrier densities of electrons between <code>1e16</code> and <code>1e20</code>. You could also include more meshes if you want. You can check the carriers that you have chosen in the {{FILE\|OUTCAR}} file:		You can add the range (''l'' ''u'' ''n'') N times, so you can have several different meshes of holes or electrons or both. For example, {{TAG\|ELPH_SELFEN_CARRIER_DEN_RANGE\|-1e20 -1e16 51 1e20 1e16 51}} would create a list of two meshes of carrier densities, (<code>-1e20 -1e16 51</code>) and (<code>1e20 1e16 51</code>). The first mesh has <code>51</code> carrier densities of holes between <code>-1e16</code> and <code>-1e20</code>; the second mesh has <code>51</code> carrier densities of electrons between <code>1e16</code> and <code>1e20</code>. You could also include more meshes if you want. You can check the carriers that you have chosen in the {{FILE\|OUTCAR}} file:

	Chemical potential calculation:		Chemical potential calculation:

Csheldon: /* Related tags and articles */

2025-10-21T10:37:43Z

Csheldon at 12:13, 20 October 2025

2025-10-20T12:13:01Z

← Older revision		Revision as of 12:13, 20 October 2025
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	The range of carrier densities is used to generate a log-scale mesh of carrier densities.		The range of carrier densities is used to generate a log-scale mesh of carrier densities.
	{{NB\|important\|~~When~~ ''l'' or ''u'' must be both positive (''n''-doping) or both negative (''p''-doping).}}		{{NB\|important\|''l'' or ''u'' must be both positive (''n''-doping) or both negative (''p''-doping).}}
	<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->		<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->

Csheldon at 12:12, 20 October 2025

2025-10-20T12:12:00Z

← Older revision		Revision as of 12:12, 20 October 2025
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	* ''n'' is the number of steps between the two limits.		* ''n'' is the number of steps between the two limits.

	The range of carrier densities is used to generate a log-scale mesh of carrier densities.{{NB\|important\|When ''l'' or ''u'' must both be positive (~~electrons are added, i.e.,~~ ''n''-doping) or negative (~~electrons are removed from - holes are added to - the system, i.e.,~~ ''p''-doping).}}		The range of carrier densities is used to generate a log-scale mesh of carrier densities.
			{{NB\|important\|When ''l'' or ''u'' must be both positive (''n''-doping) or both negative (''p''-doping).}}
	<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->		<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->

Csheldon at 08:48, 20 October 2025

2025-10-20T08:48:17Z

← Older revision		Revision as of 08:48, 20 October 2025
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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]]
	* {{TAG\|ELPH_RUN}}		* {{TAG\|ELPH_RUN}}
	* {{TAG\|ELPH_SELFEN_MU}}		* {{TAG\|ELPH_SELFEN_MU}}

Miranda.henrique at 16:48, 17 October 2025

2025-10-17T16:48:26Z

← Older revision		Revision as of 16:48, 17 October 2025
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	{{TAGDEF\|ELPH_SELFEN_CARRIER_DEN_RANGE\|[real array]}}		{{TAGDEF\|ELPH_SELFEN_CARRIER_DEN_RANGE\|[real array]}}

	Description: List of ~~the range of logathrimthic~~ carrier density (in <math>cm^{-3}</math>) at which to compute the phonon-mediated electron self-energy and transport coefficients.		Description: List of carrier density ranges in logarithmic scale (in <math>cm^{-3}</math>) at which to compute the phonon-mediated electron self-energy and transport coefficients.
	<!--{{Available\|6.5.2}}-->		<!--{{Available\|6.5.2}}-->
	{{not released}}		{{not released}}

Csheldon at 14:41, 17 October 2025

2025-10-17T14:41:37Z

← Older revision		Revision as of 14:41, 17 October 2025
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	{{TAGDEF\|ELPH_SELFEN_CARRIER_DEN_RANGE\|[real array]}}		{{TAGDEF\|ELPH_SELFEN_CARRIER_DEN_RANGE\|[real array]}}

	Description: List of the range of carrier density (in <math>cm^{-3}</math>) at which to compute the phonon-mediated electron self-energy and transport coefficients.		Description: List of the range of logathrimthic carrier density (in <math>cm^{-3}</math>) at which to compute the phonon-mediated electron self-energy and transport coefficients.
	<!--{{Available\|6.5.2}}-->		<!--{{Available\|6.5.2}}-->
	{{not released}}		{{not released}}

Csheldon at 14:29, 17 October 2025

2025-10-17T14:29:55Z

← Older revision		Revision as of 14:29, 17 October 2025
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	<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->		<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->

	You can add ~~these set three~~ (''l'' ''u'' ''n'') N times, so have several ~~ranges~~ of holes or electrons or both. For example, {{TAGO\|ELPH_SELFEN_CARRIER_DEN_RANGE\|-1e20 -1e16 51 1e20 1e16 51}} would create a list of two meshes of carrier densities, (<code>-1e20 -1e16 51</code>) and (<code>1e20 1e16 51</code>). The first mesh has <code>51</code> carrier densities of holes between <code>-1e16</code> and <code>-1e20</code>; the second mesh has <code>51</code> carrier densities of electrons between <code>1e16</code> and <code>1e20</code>. You could also include more meshes if you want. You can check the carriers that you have chosen in the {{FILE\|OUTCAR}} file:		You can add the range (''l'' ''u'' ''n'') N times, so you can have several different meshes of holes or electrons or both. For example, {{TAGO\|ELPH_SELFEN_CARRIER_DEN_RANGE\|-1e20 -1e16 51 1e20 1e16 51}} would create a list of two meshes of carrier densities, (<code>-1e20 -1e16 51</code>) and (<code>1e20 1e16 51</code>). The first mesh has <code>51</code> carrier densities of holes between <code>-1e16</code> and <code>-1e20</code>; the second mesh has <code>51</code> carrier densities of electrons between <code>1e16</code> and <code>1e20</code>. You could also include more meshes if you want. You can check the carriers that you have chosen in the {{FILE\|OUTCAR}} file:

	Chemical potential calculation:		Chemical potential calculation:

Csheldon at 14:29, 17 October 2025

2025-10-17T14:29:06Z

← Older revision		Revision as of 14:29, 17 October 2025
Line 11:		Line 11:
	* ''u'' is the upper limit of the carrier density range.		* ''u'' is the upper limit of the carrier density range.
	* ''n'' is the number of steps between the two limits.		* ''n'' is the number of steps between the two limits.
	{{NB\|important\|When ''l'' or ''u'' must both be positive (electrons are added, i.e., ''n''-doping) or negative (electrons are removed from - holes are added to - the system, i.e., ''p''-doping).}}
			The range of carrier densities is used to generate a log-scale mesh of carrier densities.{{NB\|important\|When ''l'' or ''u'' must both be positive (electrons are added, i.e., ''n''-doping) or negative (electrons are removed from - holes are added to - the system, i.e., ''p''-doping).}}
	<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->		<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?-->

	You can add these set three (''l'' ''u'' ''n'') N times, so have several ranges of holes or electrons or both. For example, {{TAGO\|ELPH_SELFEN_CARRIER_DEN_RANGE\|-1e20 -1e16 51 1e20 1e16 51}} would create a list of two ~~groups~~ of carrier densities, (<code>-1e20 -1e16 51</code>) and (<code>1e20 1e16 51</code>). The first ~~group~~ has <code>51</code> carrier densities of holes between <code>-1e16</code> and <code>-1e20</code>; the second ~~group~~ has <code>51</code> carrier densities of electrons between <code>1e16</code> and <code>1e20</code>. You could also include more ~~groups~~ if you want. You can check the carriers that you have chosen in the {{FILE\|OUTCAR}} file:		You can add these set three (''l'' ''u'' ''n'') N times, so have several ranges of holes or electrons or both. For example, {{TAGO\|ELPH_SELFEN_CARRIER_DEN_RANGE\|-1e20 -1e16 51 1e20 1e16 51}} would create a list of two meshes of carrier densities, (<code>-1e20 -1e16 51</code>) and (<code>1e20 1e16 51</code>). The first mesh has <code>51</code> carrier densities of holes between <code>-1e16</code> and <code>-1e20</code>; the second mesh has <code>51</code> carrier densities of electrons between <code>1e16</code> and <code>1e20</code>. You could also include more meshes if you want. You can check the carriers that you have chosen in the {{FILE\|OUTCAR}} file:

	Chemical potential calculation:		Chemical potential calculation:
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	0.120E+17		0.120E+17
	0.100E+17		0.100E+17
	{{NB\|warning\|Be careful not to combine holes and electrons in the same group, as this will likely not create the set of density that you desire, e.g.: {{TAGO\|ELPH_SELFEN_CARRIER_DEN_RANGE\|-1e20 1e20 3}} creates the following carrier density:
	~~elph_selfen_carrier_den{{=}}~~
	~~-0.100E+21~~
	~~-0.100E+41~~
	~~-0.100E+61~~
	}}

	==Related tags and articles==		==Related tags and articles==

← Older revision		Revision as of 10:37, 21 October 2025
Line 42:		Line 42:
	* [[Transport coefficients including electron-phonon scattering\|Transport calculations]]		* [[Transport coefficients including electron-phonon scattering\|Transport calculations]]
	* [[Electron-phonon accumulators]]		* [[Electron-phonon accumulators]]
	* [[Chemical potential]]		* [[Chemical potential in electron-phonon interactions]]
	* {{TAG\|ELPH_RUN}}		* {{TAG\|ELPH_RUN}}
	* {{TAG\|ELPH_SELFEN_MU}}		* {{TAG\|ELPH_SELFEN_MU}}