Author Topic: temperature dependent band structure  (Read 43 times)

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Offline nive

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temperature dependent band structure
« on: June 6, 2019, 18:39 »
Hello sir,
Can we study temperature dependent study for calculating the band structure of any material?
Thanks

Offline Petr Khomyakov

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Re: temperature dependent band structure
« Reply #1 on: June 7, 2019, 11:27 »
It really depends on what kind of temperature effects you want to take into account.

- If you are interested in the effect of the thermal disorder (=elastic electron-phonon scattering) on the band structure, you may use the special thermal displacement method,

https://docs.quantumatk.com/manual/Types/SpecialThermalDisplacement/SpecialThermalDisplacement.html,
https://docs.quantumatk.com/casestudies/std_transport/std_transport.html,

e.g., combined with the effective band structure analysis,

https://docs.quantumatk.com/manual/Types/EffectiveBandstructure/EffectiveBandstructure.html,
https://docs.quantumatk.com/tutorials/effective_band_structure/effective_band_structure.html,

or just doing direct band structure calculations for a supercell structure.   

- There are other temperature effects, e.g., related to re-normalization of the band gap and conduction band dispersion due to a temperature-driven increase of the electron population of the conduction band. This is an effect of strong correlations between conduction band electrons. This effect is not captured by ground-state density functional theory (DFT). But contribution of these correlations to the overall temperature effect on the band structure is system-dependent indeed.