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QuantumATK => General Questions and Answers => Topic started by: physics on April 22, 2024, 17:00

Title: Building type 1, 2, 3 quaternary heusler alloy
Post by: physics on April 22, 2024, 17:00

Hi everyone,

How to build type 1, 2, 3 quaternary heusler alloy with varying composition?

Thanks

Title: Re: Building type 1, 2, 3 quaternary heusler alloy
Post by: Anders Blom on April 25, 2024, 08:19

I'd need you to elaborate on the type 1,2,3, as I am not familiar with that term, but building a basic quarternary Heusler alloy is very simple in the Builder.

1. Click the + button and open From Plugin>Crystal Builder.
2. The quarternary Heusler alloys belong to spacegroup 216
3. Insert the relevant atoms in Wyckoff positions 4a, 4b, 4c and 4d
4. Set the correct lattice constant.
5. Create the crystal

After that you can of course use the usual tools in the Builder to make supercells, substitute certain percentages of atoms with vacancies or other atoms, etc.

Title: Re: Building type 1, 2, 3 quaternary heusler alloy
Post by: physics on April 29, 2024, 14:41

Hi,

Thank you for your reply. I want to know how to build quaternary heusler alloy of Y, L2, B2 and D0 type.

Thank you

Title: Re: Building type 1, 2, 3 quaternary heusler alloy
Post by: Anders Blom on April 29, 2024, 18:54

There is a quite clear discussion on this in https://arxiv.org/pdf/1903.07265 for Y, L2_1 and B2.

I believe D0_3 is not a quaternary structure, but rather binary, of the type V3Si?

Title: Re: Building type 1, 2, 3 quaternary heusler alloy
Post by: physics on May 7, 2024, 11:59

Hi,

Thank you for your reply. I tried calculating DOS but it is coming as straight line peaks instead of curve. I am curious to know the reason of unusual dos peaks.

Thank you

Title: Re: Building type 1, 2, 3 quaternary heusler alloy
Post by: Anders Blom on May 7, 2024, 18:48

Maybe too few k-points?

Title: Re: Building type 1, 2, 3 quaternary heusler alloy
Post by: physics on May 8, 2024, 12:21

Hi,

Thank you for your reply. I used 24*24*24 K points which I took from some reference paper.

Title: Re: Building type 1, 2, 3 quaternary heusler alloy
Post by: Anders Blom on May 9, 2024, 20:32

Yeah that should be enough. Are these DOS lines at very low energy or around the Fermi level? Really hard to provide any help without the actual input and output...