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Topics - nicolapelagalli

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Dear QuantumATK staff,

we are following this tutorial: https://docs.quantumatk.com/tutorials/dynamical_matrix/dynamical_matrix.html .
We attached py file and log file with the error we get, do you have any suggestion?

Thanks.

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Dear QuantumATK staffs,

I'm simulating a semiconductive CNT in order to obtain its optical properties. The optical conductivity has very low values (in my case I'm calculating between 10-1000 GHz), and I think this is due to DFT calculations performed at 0 K. By the way, what should I do to obtain optical conductivity at a temperature greater than 0 K?
By mean mobility calculations is possible to obtain conductivty for different temperatures, but only at steady state if I'm not wrong.

Thanks for your attention.

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General Questions and Answers / CNT - Optical Spectrum
« on: February 22, 2019, 17:14 »
Dear Quantum ATK staffs,

I'm trying to simulate a (16, 0) cnt at different primitive cell sizes. I noticed that the band gap value considerably changes using a primitive cell sized 8nm x 8nm instead of a 4nm x 4nm one (from 0,52 eV to 0,63 eV) and the dielectric constant changes too. Does anyone of you have an explaination to this behaviour?
I'm using GGA-type DFT, BLYP functional and FHI pseudopotential. k-point sampling = 100 along the simmetry axis of the tube.

Thanks for your attention.

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