mirror of https://gitlab.com/QEF/q-e.git
38 lines
1.6 KiB
Plaintext
38 lines
1.6 KiB
Plaintext
This is a collection of routines which compute transport coefficients
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(Conductivity and Seebeck) using Boltzmann transport theory.
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--------------------------------------------------------------------------
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Description of main programs:
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* ef: Computation of Fermi Level for an insulating system with a given
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doping level.
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* dos: Computation of density of states using an adaptive smearing method.
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Captures Van-Hove singularities better compared to constant
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smearing.
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* fermi_int_0: Computation of transport coefficients using constant
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scattering rate and for a range of chemical potentials.
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* fermi_int_1: Computation of transport coefficients using constant
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scattering rate for a given Fermi Energy. Uses a
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grid reduction algorithm (reducegrid.f90) to speed
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up the transport integrals.
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--------------------------------------------------------------------------
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Capabilities and things to do:
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* The code uses finite differences to compute band velocities. For systems
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with a fairly simple band structure, this poses no issue. For more
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complicated with structures with lots of band crossings, finite
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differences would fail. For such systems, use of packages like
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BoltzTrap and Boltzwann are recommended.
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* The code is not tested for spin-polarized systems and with k-point
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grids that are not Gamma centered. It works for noncollinear
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non-spin-polarized band structures.
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* The code will be extended to include calculation of transport
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integrals using model scattering rates.
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