Comments on "Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory" [Appl. Phys. Lett. 89, 161919 (2006)]

Details Comments on "Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory" [Appl. Phys. Lett. 89, 161919 (2006)] Comments on "Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory" [Appl. Phys. Lett. 89, 161919 (2006)]

2011-02-02

arxiv.org/abs/1102.0498v1

Physics

Condensed Matter

Materials Science

3 pages and 1 table

Scientific paper

An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to limitations of density functional theory (DFT) for the description of electronic properties of these materials. These comments address this statement. In particular, they show that some local density approximation (LDA) calculations have correctly described or predicted electronic and related properties of these systems [Phys. Rev. B 60, 1563, 1999; J. Appl. Phys. 96, 4297, 2004, and 97, 123708, 2005]. These successful calculations solved self-consistently the system of equations defining LDA, i.e., the Kohn-Sham equation and the equation giving the ground state charge density in terms of the wave functions of the occupied states.

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