Author Topic: Transmission spectrum of InSe  (Read 143 times)

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Offline gozde

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Transmission spectrum of InSe
« on: May 31, 2022, 15:02 »
Hi all,

I am a new user of ATK. I have made a tutorial of calculating the transmission spectrum of graphene and MoS2. Now I try to calculate transmission spectrum of 2D perfect sheet of InSe, however I can not use ATK-SE. It is written that " Internally invalid: The basis set is incompatible with the configuration." My question is, what calculator can be used for obtaining transmission spectrum of InSe or GaSe?

Offline Anders Blom

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Re: Transmission spectrum of InSe
« Reply #1 on: June 2, 2022, 01:43 »
Only DFT. I am not aware of any semi-empirical parameter sets for those materials.

Offline gozde

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Re: Transmission spectrum of InSe
« Reply #2 on: June 3, 2022, 16:04 »
Thank you for your answer. Where can I see for which materials SE parameter sets are defined?

Offline Anders Blom

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Offline gozde

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Re: Transmission spectrum of InSe
« Reply #4 on: June 7, 2022, 17:23 »
Thanks for the link. Also, the Slater-Koster parameter group and set are invisible even though it is written "ATK contains a Slater-Koster model (DFTB) for Mo-S already, contained in the (admittedly experimental) CP2K set" in the transmission tutorial. Is this parameter set removed or is there something wrong with my application?

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Re: Transmission spectrum of InSe
« Reply #5 on: June 8, 2022, 07:56 »

Offline gozde

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Re: Transmission spectrum of InSe
« Reply #6 on: June 8, 2022, 10:32 »
Thank you very much, i will do the calculation with DFT-LCAO approach.