MedeA® -Electronics

MedeA-Electronics provides the ability to calculate the electronic properties of solids that involve the electronic states in a narrow energy range about the Fermi energy, that is, those states that can be thermally activated or activated by doping. These electronic states govern the response of the material to external electric fields or temperature gradients, which produce electric and heat currents. Properties of prime interest are effective masses, electrical conductivity and thermoelectric power which complement the calculation of accurate electronic band structures using MedeA VASP - all of which are accessible from MedeA-Electronics.


Key Benefits of MedeA-Electronics

  • Predicts effective masses of electrons and holes for selected bands at requested k-points
  • Predicts key properties of electric and heat transport as well as thermoelectricity such as the electric and thermal conductivity and thermoelectric power

Properties from MedeA-Electronics module

  • Highly accurate effective mass tensors for selected electron or hole bands at requested points in k-space
  • Electric conductivity
  • Thermoelectric power (Seebeck coefficient)
  • Electronic contribution to thermal conductivity
  • Hall coefficient
  • Electronic specific heat
  • Pauli paramagnetic susceptibility
  • Three-dimensional rendering of isoenergy (Fermi) surfaces
  • Exploration of the effect of doping on the isoenergy (Fermi) surface
  • Interactive analysis of effective masses and electron velocities for each band at any point in k-space

Comprehensive Analysis Suite

The combination of electronic band structures obtained from MedeA‑VASP and the properties predicted by MedeA‑Electronics gives users a toolbox for the comprehensive analysis and understanding of the electronic properties of desired materials.

MedeA‑Electronics is fully integrated into the MedeA Environment allowing it to take advantage of the robust MedeA JobServer and TaskServer Infastructure. Calculations are efficiently managed across the desired number of CPU cores.

Validation: Γ-point Effective masses of Silicon

Γ-point Effective Mass of Si Zeghbroeck IOFFE MedeA®
Electrons measured measured calculated
Longitudinal 0.98 0.98 0.96
Transverals 0.19 0.19 0.19
DOS Mass 1.08 1.08 1.08
Conductivity Mass 0.26 0.26 0.26
Heavy Hole 0.49 0.49 *
Light Hole 0.16 0.16 0.18
Split-off Band 0.29 0.24 0.23

Calculated effective masses of both hole and electron states nearly perfectly agree with experimental data.

*Principle difficulties in measuring and calculating the Γ-point heavy-hole mass are easily traced to the strong anisotropy of the respective band close to this point shown in the isoenergy surfaces above.

Computational characteristics

  • An intuitive user interface allows completely automated setup, execution and processing of background jobs required to calculate the above properties
  • Eigenvalues computed with MedeA-VASP
  • Automatic detection and use of space-group symmetry

Required MedeA modules