First-principle calculations of the dielectric function of zinc-blende and wurtzite InN

• Published in: Journal of physics. Condensed matter Vol. 13; no. 40; pp. 8945 - 8950
• Main Authors: Persson, C, Silva,, A Ferreira da, Ahuja,, R, Johansson, B
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Bristol IOP Publishing 08.10.2001; Institute of Physics
• Subjects: Collective effects; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; energy; Exact sciences and technology; Exchange, correlation, dielectric and magnetic functions, plasmons; local-density approximation; Methods of electronic structure calculations; Physics; Plane-wave methods (including augmented plane-wave method); Semiconductor compounds; Dielectric function; Kramers-Kronig relations; Electronic structure; Inorganic compounds; Semiconductor materials; Blende structure; Dispersion relations; Theoretical study; Wurtzite structure; Indium nitrides; Energy-level density; APW calculations
• ISSN: 0953-8984; 1361-648X; 1361-648X
• DOI: 10.1088/0953-8984/13/40/309

The imaginary part of the dielectric function of zinc-blende and wurtzite InN has been calculated using a full-potential linearized augmented plane wave method. We show that the exchange potential of Engel and Vosko gives an insulating ground state for both structures. The real part of the dielectric function has been obtained from the Kramers-Kronig dispersion relations, assuming a quasiparticle band-gap correction according to Bechstedt and Del Sole. We have found that it is necessary to have a good account of the band gap in order to derive the low-frequency optical properties. We present the longitudinal as wen as the transverse components in wurtzite InN, showing that the anisotropy is small.