[Wien] Spin-orbit band gaps with PBE, PBEsol and TB-mBJ functional:

[NARSIMHA RAO]

Dear Experts and Developers,

I have done band structure calculations for a lead based compound  before
and after inclusion of spin-obit interactions using PBE, PBEsol and TB-mBJ
functional. I observed 0.5 eV reduction in the band gap value with PBE and
PBEsol  functionals. Whereas, TB-mBJ band gap shows 1 eV decrement. How can
I understand this effect in terms of the spin-orbit interactions?.  and why
the spin orbit band gap is reduced by 1 eV for TB-mBJ while PBE and PBEsol
functionals show 0.5 eV decrement? can someone help in understanding this
in a detailed way!!!.

Thanking you in advance.

Regards
E. Narsimha Rao


-- 


*With Warm Regards*

*Elaprolu.Narsimha Rao,*
*Research scholar,*

*Advanced Centre of Research in High Energy Materials,*

*University of Hyderabad,Andhra Pradesh,India,500046.*
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