QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 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?
-
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 (https://docs.quantumwise.com/manuals/Types/MullikenPopulation/MullikenPopulation.html)
-
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 ?
-
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.
-
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 (https://docs.quantumwise.com/manuals/Types/MullikenPopulation/MullikenPopulation.html)
Hi
Where can I find the link to this tutorial? Old tutorial links are not available I think since the aquisition of quantumwise by synopsys.
-
Can you try it?
https://docs.quantumatk.com/manual/Types/MullikenPopulation/MullikenPopulation.html
You can get the QuantumATK documents such as manual, tutorial, publications and so on in the linked website: https://docs.quantumatk.com/.