ELPH_SELFEN_TEMPS_RANGE
ELPH_SELFEN_TEMPS_RANGE = [real array]
Description: The range of temperatures (in K) at which to compute the phonon-mediated electron self-energy and transport coefficients.
| Mind: Available as of VASP 6.5.0 |
This list of temperatures is used to determine the chemical potential, the occupation factors entering the electron self-energy due to electron-phonon coupling as well as the transport coefficients in the context of a transport calculation.
A range of temperatures can be defined using ELPH_SELFEN_TEMPS_RANGE = l u n, where:
- l is the lower limit of the temperature range.
- u is the upper limit of the temperature range.
- n is the number of steps between the two limits.
The chemical potential can be set as a shift with respect to the Fermi level as alternative to ELPH_SELFEN_MU. A range of chemical potentials can be defined using ELPH_SELFEN_MU_RANGE = A B C , where:
- A is the lower limit of the chemical potential range.
- B is the upper limit of the chemical potential range.
- C is the number of steps to take between the two.
The chemical potential is determined for the list of temperatures ELPH_SELFEN_TEMPS and carrier concentrations specified by
ELPH_SELFEN_CARRIER_DEN or ELPH_SELFEN_CARRIER_PER_CELL. You can also express a range of temperatures using ELPH_SELFEN_TEMPS_RANGE. Alternatively, one can specify the chemical potential and determine the carrier concentration using ELPH_SELFEN_MU.
Description: List of the range of carrier density (in [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. A range of carrier densities can be defined using ELPH_SELFEN_CARRIER_DEN_RANGE = l u n, where:
- l is the lower limit of the carrier density range.
- u is the upper limit of the carrier density range.
- n is the number of steps to take between the two.
| Important: When l or u is set to positive, electrons are added, i.e., n-doping; when negative. When l or u is set to negative, electrons are removed from the system, i.e., p-doping. |
For example, ELPH_SELFEN_MU_RANGE = -1.0 1.0 101 would create a list of 101 points around the Fermi level between [math]\displaystyle{ E_F - 1.0 }[/math] and [math]\displaystyle{ E_F + 1.0 }[/math].
ELPH_SELFEN_TEMPS_RANGE=0 700 41