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MoS2 phonon with ATK classical?
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Topic: MoS2 phonon with ATK classical? (Read 5289 times)
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ams_nanolab
Supreme QuantumATK Wizard
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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?
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Anders Blom
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Re: MoS2 phonon with ATK classical?
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Reply #1 on:
November 7, 2013, 08:37 »
Thanks for sending the potential ref by email. We'll look into it for sure!
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Anders Blom
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Re: MoS2 phonon with ATK classical?
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Reply #2 on:
December 2, 2013, 15:32 »
Should be available ATK 14.2.
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Umberto Martinez
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Re: MoS2 phonon with ATK classical?
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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."
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MoS2 phonon with ATK classical?