Number of electron in the valence band

Running Abinit Ground state
1

Dear all,

I was hoping to calculate the number of valence band electron (ne normally used for XMCD sum rule) using ground state DOS calculation in ferromagnetic case. Is it correct to take the integrated DOS at Fermi level and sum it for spin-up and spin-down channel?

Thanks,
Rajesh

2

Hi Rajesh,

Integrating the DoS up to the Fermi level or valence band maximum should give you the total amount of electrons in your calculations within the limit of your smearing energy whichever it is, including the case when you do it per individual spin channel.

Cheers,
Bogdan

3

Hi Bogdan,

Many thanks for the answer. In case of ferromagnet, do I have to add those electron numbers in spin-up and down channel to get the total number? How about the Fermi distribution multiplication? Some articles show that it is best practice to multiply the Fermi distribution to DOS and then integrate up to Ef. If it is so, which temperature should I use in the KBT term of Fermi distribution when DOS is generated at ideal T=0 K?

Best,
Rajesh