Band structure GaAs Huckel

[davalenciah]

Hello guys,

I am interested in getting the band structure for GaAs using extended Huckel and Cerda-GW parameters; I calculated an energy gap of 1.203 eV, which is significantly lower than the experimental value. Do you have any idea what might cause this error?

Thank you

[Anders Blom]

Not immediately, no. We'll have a closer look after Easter.

[davalenciah]

Hi Dr Blom,

Have you had a chance to look at why the value of energy value for GaAS with Extended Huckel method  is different than empirical values?


Thank You

[Anders Blom]

The Cerda "GW" parameter sets are not fitted to experiments, they are fitted to GW, and I guess 1.2 eV is what GW gives for GaAs. The "Cerda [GaAs]" set is fitted to experiments and gives 1.47 eV.

[davalenciah]

Thank You so much for Your answer Dr Blom.