Band gap for Half-metallic alloys

AMSET
1

Hi,
I am new to AMSET. I want to use AMSET for calculating thermoelectric properties of a half-metallic heusler alloy which has metallic character in spin-up channel and is semiconducting in nature in spin-down channel. Can you please tell me how can I write band gap for different spin channels in settings.yaml file?
Thank you.

2

Hi @Bhawna,

Unfortunately, AMSET doesn’t support metals, half-metals or semimetals. Sorry for the inconvenience.

Best,
Alex

3

Hi Alex.

I understand AMSET doesn’t support metals. It seems AMSET doesn’t support systems which are metals/semi-metals with standard DFT calculations, however, they become semiconducting with hybrid functionals.

4

If the system is semiconducting/insulating with hybrid DFT then it should work fine as long as all your inputs were calculated using hybrid DFT.

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