Author Topic: Magnetic moment  (Read 93 times)

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Offline abhishek77492652

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Magnetic moment
« on: September 13, 2017, 21:29 »
Hi sir, I am making the contact between Ni and MoS2 , can we calculate the magnetic moment at the interface of Ni and MoS2  which is induced by Ni  in vnl atk?

Offline Jess Wellendorff

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Re: Magnetic moment
« Reply #1 on: September 14, 2017, 07:44 »
You should be able to compute magnetic moments using th eMullikenPopulation analysis module (with a spin-polarized DFT calculation): https://docs.quantumwise.com/manuals/Types/MullikenPopulation/MullikenPopulation.html

Offline abhishek77492652

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Re: Magnetic moment
« Reply #2 on: September 16, 2017, 08:37 »
I have calculated the magnetic moment of Co2FeAl using GGA-PBE ,  i got the value 4.71 . But the actual value is 4.97 (experimentally and using VASP-PAW) .How can i get the experimental value ?

Offline Jess Wellendorff

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Re: Magnetic moment
« Reply #3 on: September 19, 2017, 10:10 »
The magnetic moment will depend on a lot of things, e.g. exchange-correlation functional, lattice constant, atomic positions, etc. If you really want to replicate exactly the experimental magnetic moment, perhaps try to use GGA.PBES or even LDA.