Author Topic: Geometry for transmission spectrum calculations: bulk or device?  (Read 2848 times)

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Offline qweasel

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In this tutorial a bulk configuration with the smallest unit cell is used for transmission spectrum, while in this tutorial a device configuration is used for transmission spectrum as well as other transport calculations. It also states:

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electron transport calculation requires open boundary conditions in the transport direction

Is it correct to use bulk configuration to calculate transmission spectrum for more complex geometries?

Offline Petr Khomyakov

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Re: Geometry for transmission spectrum calculations: bulk or device?
« Reply #1 on: February 16, 2017, 18:27 »
Depending on what you mean by complex structures. If this corresponds to a unit cell of bulk material with many atoms, and you want to calculate transmission spectrum of this perfect (without scatters) material, you may stick to bulk configuration as suggested in the first tutorial you have mentioned.

If you want to calculate the electron transmission through a non-perfect structure  such as a structure with a defect or just interface structure between two different materials attached to two electrodes, which can often be assumed to be made of the same kind of materials (but perfect without defects or other scatters), you should then use device configuration as stated in the ATK Transport tutorial.