Re: [Wien] basic query for band gap

[Dr. K. C. Bhamu]

Dear Prof Blaha and others users
I want any comment on below mentioned query.



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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Re: [Wien] basic query for band gap

[McLeod, John]

May I suggest if you have a query related to a specific paper (especially a 
paper that does not involve WIEN2k...) you try contacting the corresponding 
author of that paper directly?

Then may I also suggest that you review the appropriate references?

I looked at the three papers briefly, and it seems there is no contradiction, 
just some misinterpretation.

The two references, Nie and Yanagi, both explicitly discuss the DIRECT band gap 
at the conduction band MINIMUM, which in both cases occurs at the gamma-point.

The CPB paper discusses the MINIMUM DIRECT band gap, which occurs at the 
L-point in those compounds.

Look at the band structure diagrams (Figure 1 in the CPB paper, Figure 2a in 
Nie's paper, and Figure 5a in Yanagi's paper) and you will see what the 
respective authors are talking about.

Regards,
-John


On 9/14/2015 8:55 PM, Dr. K. C. Bhamu wrote:
Dear Prof Blaha and others users
I want any comment on below mentioned query.



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 ? point; Nie et al [3] 
suggested that the fundamental band gap of CuMO2(M = Ga, In) was at ? point. 
However their calculations show that the fundamental band gap of CuAlO2 is at 
point L instead of ? 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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