QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: SDutta on January 8, 2017, 09:08

Title: Effective mass calculation of the holes considering the Spin Orbit Coupling ,SOC
Post by: SDutta on January 8, 2017, 09:08

Hi,

I am calculating the bandstructure of bulk silicon considering the SOC. For that I have used the MGGA and OMX pseudopotentials. The band gaps are perfect and electron masses also. The split-off is also prominent. When I want to calculate the hole masses at the Gamma (G) point , I am getting six different effective masses (as now three band split    into two). But I am confused as I should get three distinct masses (LH,HH and SO). Why six ?

Why is it happening ?

Thank you.
SD   

Title: Re: Effective mass calculation of the holes considering the Spin Orbit Coupling ,SOC
Post by: Petr Khomyakov on January 9, 2017, 08:43

Could you post all the six values for the hole effective masses you have obtained? It would also be helpful if you enclose the py script related to your calculation.