[Wien] basic query for band gap

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Sat Sep 12 16:23:59 CEST 2015


Dear Users
I was reading a paper "Vol 17 No 11, November 2008, Chinese Physics
B, First-principle study of native defects in CuScO2 and CuYO2".
In which, at the page no 3 paragraph 2 on right panel authors said that

"For the previous calculation of several similar compounds, Yanagi et al
[4] suggested that the *fundamental band gap of CuAlO2 was at Γ point*; Nie
et al [3] suggested that the fundamental band gap of CuMO2(M = Ga, In) was
at Γ point. *However their calculations show that the fundamental band gap
of CuAlO2 is at point L instead of Γ point*".

My simple query is that how a calculation differs by computed energy band
gap diagram as the authors mentioned (highlighted region) on one side
fundamental band gap of CuAlO2 is at Gamma point while simultaneously they
said that calculations show that the band gap of CuAlO2 is at L point
instead of gamma point.

Any explanation?

Sincerely
Bhamu
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