I am investigating a near half-metallic / high-spin polarization material. I ran SCF calculation with nspin = 2 (along with with some starting magnetic moment), and finally calculated both DOS and PDOS. The material looks like fully half-metallic from PDOS (projwfc.x). But now I want to find the exact percentage of spin-polarization (%SP). Please help. Thank you!
Hi Abdullah,
you can calculate the spin polarization coefficient.
For more detail see the following paper:
If you just want to estimate the net electronic spin polarization, all you need to do is to take the values of DOS_UP and DOS_DOWN at the Fermi level and then put them in the following expression:
SP=ABS(DOS_UP-DOS_DOWN)/(DOS_UP+DOS_DOWN)
Above ABS(DOS_UP-DOS_DOWN), means the absolute value of the difference between DOS_UP and DOS_DOWN.
Thank you very much Dr. Mourad Debbichi and Dr. Mohammad Saeed Bahramy . I really appreciate it. Below I attached my DOS file. When I plotted it, it looked like the it should have high SP, but after calculating it using the given formula, SP is around 1%. So I wonder where I'm making the mistake. Thanks again for your help!
At Fermi level, your DOS_UP=0 and DOS_DOWN~1.31, so SP=ABS(0-1.31)/1.31=1, which means the spin polarization is 100%.
Thanks again Dr. Mohammad Saeed Bahramy . I really appreciate it!
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