Author Topic: MoS2 phonon with ATK classical?  (Read 5289 times)

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Offline ams_nanolab

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MoS2 phonon with ATK classical?
« on: November 6, 2013, 06:38 »
I was trying to some calculation on MoS2 phonon dispersion using ATK classical. However it seems ATK Classical has no parameters for Mo, S. See screenshot. Could you kindly add Mo, S etc. for ATK Classical?

Offline Anders Blom

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Re: MoS2 phonon with ATK classical?
« Reply #1 on: November 7, 2013, 08:37 »
Thanks for sending the potential ref by email. We'll look into it for sure!

Offline Anders Blom

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Re: MoS2 phonon with ATK classical?
« Reply #2 on: December 2, 2013, 15:32 »
Should be available ATK 14.2.

Offline Umberto Martinez

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Re: MoS2 phonon with ATK classical?
« Reply #3 on: February 3, 2015, 15:10 »
Check out Calculate and visualize vibrational modes tutorial for VNL/ATK 2014.

However, note that "the ATK-implementation of the potential agrees exactly with Ref. [1] only for the monolayer case. The Lennard-Jones potential reported in the reference for the inter-layer coupling is not implemented."