Band dispersion with SOC
Posted: Thu Jan 26, 2012 2:24 pm
Dear All
I was trying to plot the band dispersion along some high symmetry direction with spin orbit coupling. After performing the self consistent calculation, I generated the EIGENVAL file with ICHARG=11 along the specific K-paths. For plotting the band dispersion, I took the Fermi energy from the self consistent calculation. I found that although a gap of 0.6 eV is found in total density of states but band dispersion is coming metallic. I also find a similar inconsistency is reported in the forum on Sep 07, 2010 for the band structure of Bi2Se3 with spin spin orbit coupling. Is there anything more to take care of during the band structure calculation with SOC to get the correct band dispersion.
I will be eagerly waiting for your suggestions regarding the band structure calculation with spin orbit coupling.
Best
Swarup
I was trying to plot the band dispersion along some high symmetry direction with spin orbit coupling. After performing the self consistent calculation, I generated the EIGENVAL file with ICHARG=11 along the specific K-paths. For plotting the band dispersion, I took the Fermi energy from the self consistent calculation. I found that although a gap of 0.6 eV is found in total density of states but band dispersion is coming metallic. I also find a similar inconsistency is reported in the forum on Sep 07, 2010 for the band structure of Bi2Se3 with spin spin orbit coupling. Is there anything more to take care of during the band structure calculation with SOC to get the correct band dispersion.
I will be eagerly waiting for your suggestions regarding the band structure calculation with spin orbit coupling.
Best
Swarup