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QuantumATK => General Questions and Answers => Topic started by: bina on February 28, 2015, 10:51

Title: Half heusler alloy
Post by: bina on February 28, 2015, 10:51

Dear Sir,
I have analyzed the  spin polarized  based band structure, DOS and elastic properties of SbCoMn half heusler alloy ..

I want  to find the total and atomic magnetic moment of half heusler alloy to explain the magnetic properties. ....

Please suggest me how , I can find the magnetic moment as soon as possible....

Title: Re: Half heusler alloy
Post by: bina on March 1, 2015, 10:42

Dear sir,

I have posted three queries related to heusler alloy and perovskite but there is no response from your side. are you not able to solve these queries or any other problem please give me reply as soon as possible.
 

Title: Re: Half heusler alloy
Post by: Anders Blom on March 1, 2015, 21:53

Search "magnetic moment" on the Forum...

Title: Re: Half heusler alloy
Post by: bina on March 2, 2015, 10:22

what you mean....

Title: Re: Half heusler alloy
Post by: Anders Blom on March 2, 2015, 11:14

There is a search function on this Forum. If you enter "magnetic moment" there you will find links to the same question which has been asked already before - and answered.

Title: Re: Half heusler alloy
Post by: bina on March 9, 2015, 14:38

I have read all comment related to magnetic moment, but i could not find any conclusion. 
my question are based on spin polarized calculation ....\
1. how to calculated the magnetic moment of atom and total magnetic moment. 
2. which of the analysis could be used to calculate the magnetic moment.
3. how we define the magnetic properties like the ferromagnetic, anti ferromagnetic and paramagnetic properties using the DOS analysis

Title: Re: Half heusler alloy
Post by: Umberto Martinez on March 10, 2015, 11:40

Hi

1 and 2. Magnetic moment of a single atom can be deduced from Mulliken population, fom example.
See MullikenPopulation  (http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.mullikenpopulation.html) entry in the Reference Manual
You can also calculate the total magnetic moment of your configuration from the spin up and spin down charge densities.
See the attached script.

3. you can plot the spin up and spin down components of your density of states and project into single atoms.
For non-collinear calculations you can plot all the spin components.

Title: Re: Half heusler alloy
Post by: bina on March 14, 2015, 06:21

Thank you Sir...
I have successfully calculated the total magnetic moment of material from the python script provided by you but i am also interested to calculated the magnetic moment of individual atom. please suggest me how i find the magnetic moment of individual atom.