ab initio Model for Mobility and Seebeck coefficient calculation using Boltzmann Transport equation (aMoBT) is a model that uses the ab initio band structure and explicitly solves BTE to obtain the small perturbation to the electron distribution assuming low-field transport.
Currently ionized impurity scattering as well as charged dislocation, piezoelectric and deformation potential scattering mechanisms are taken into account as elastic scattering mechanisms and polar optical phonon as an inelastic scattering mechanism. You can go through the examples and change parameters to see their effect on transport properties or you can upload your own band structure and output files generated with VASP (Vienna ab initio Simulation Package) for transport calculations. Also, Quantum ESPRESSO (QE) users can use the python code "QE-to-VASP.py" available under Supporting Docs to convert their QE output to aMoBT-compatible EIGENVAL and OUTCAR files. Please refer to the user manual available under Supporting Docs, for more information.
** Please see Supporting Docs tab for more information.
SERIIUS: Solar Energy Research Institute for India and the U.S.
A. Faghaninia, J. W. Ager, and C. S. Lo, Phys. Rev. B, vol. 91, p. 235123, Jun 2015.
D. L. Rode, Semiconductors and semimetals," (Academic Press, 1975) Chap. 1, Low-Field Electron Transport.
N. Miller, et al., Phys. Rev. B 84, 075315 (2011).
O. V. Emelyanenko, et al., Phys. Status Solidi B 12, K93 (1965).
G. Stillman, C. Wolfe, and J. Dimmock, J. Phys. Chem. Solids 31, 1199 (1970).
A. Faghaninia, J. W. Ager, and C. S. Lo, “Ab initio electronic transport model with explicit solution to the linearized boltzmann transport equation,” Phys. Rev. B, vol. 91, p. 235123, Jun 2015.
Researchers should cite this work as follows:
Alireza Faghaninia, Joel Ager, Cynthia S Lo (2016), "ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation," http://nanohub.org/resources/amobt. (DOI: 10.21981/D3HM52M0S).