Ab-initio electronic transport database for inorganic materials.
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Complex multivariable BoltzTraP
simulation data is condensed down into tabular form of two main motifs: average eigenvalues at set
moderate carrier concentrations and temperatures, and optimal values among all carrier concentrations
and temperatures within certain ranges. Here are reported the average of the eigenvalues of conductivity
effective mass (mₑᶜᵒⁿᵈ), the Seebeck coefficient (S), the conductivity (σ), the electronic thermal
conductivity (κₑ), and the Power Factor (PF) at a doping level of 10¹⁸ cm⁻³ and at a temperature of 300 K
for n- and p-type. Also, the maximum values for S, σ, PF, and the minimum value for κₑ chosen among the
temperatures [100, 1300] K, the doping levels [10¹⁶, 10²¹] cm⁻³, and doping types are reported. The
properties that depend on the relaxation time are reported divided by the constant value 10⁻¹⁴. The
average of the eigenvalues for all the properties at all the temperatures, doping levels, and doping
types are reported in the tables for each entry.
Other Info
task | Materials project task_id |
---|---|
functional | Type of DFT functional (GGA: generalized gradient approximation, GGA+U: GGA + U approximation) |
metal | If True, crystal is a metal |
ΔE | Band gap in eV |
V | Unit cell volume, in cubic angstrom |
mₑᶜ | Eigenvalues (ε₁, ε₂, ε₃) of the conductivity effective mass and their average (ε̄) |
S | Average eigenvalue of the Seebeck coefficient |
σ | Average eigenvalue of the conductivity |
κₑ | Average eigenvalue of the electrical thermal conductivity |
PF | Average eigenvalue of the Power Factor |
Sᵉ | Value (v), temperature (T), and doping level (c) at the maximum of the average eigenvalue of the Seebeck coefficient |
σᵉ | Value (v), temperature (T), and doping level (c) at the maximum of the average eigenvalue of the conductivity |
κₑᵉ | Value (v), temperature (T), and doping level (c) at the maximum of the average eigenvalue of the electrical thermal conductivity |
PFᵉ | Value (v), temperature (T), and doping level (c) at the maximum of the average eigenvalue of the Power Factor |