Integer magnetic moment for half-metals

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mhoffmann84
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Joined: Tue Jul 07, 2020 9:31 am
Location: Linz, Austria
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Integer magnetic moment for half-metals

Post by mhoffmann84 » Thu Jul 09, 2020 12:00 pm

Dear Abinit Community,

I was wondering, if Abinit can give also integer magnetic moments for half-metallic systems, meaning 100% spin polarization for applications in spintronics. We are studying Sr2FeMoO6 with different methods and obtained an half-metallic DOS (only one spin channel occupied) with VASP and a KKR method. Then the total magnetic moment is almost integer with 4 muB as expected from Hund's rules.

I didn't find many publications addressing this issue so far. Only one, where people claimed to adjust the lattice parameter in order to obtain the integer magnetic moment (better to say they discussed the opposite direction: the equilibrium lattice constant was found where the integer magnetic moment showed up).

Should we fix the total magnetic moment of the cell in order to force somehow the integer magnetic moment?

I am happy for any suggestion or help.
Thank you very much.

BR
Martin

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