Electronic and optical properties of γ-Al2O3 from ab initio theory

• Published in: Journal of physics. Condensed matter Vol. 16; no. 16; pp. 2891 - 2900
• Main Authors: Ahuja, R, Osorio-Guillen, J M, Almeida, J Souza de, Holm, B, Ching, W Y, Johansson, B
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 28.04.2004; Institute of Physics
• Subjects: alpha-al2o3; band; brillouin-zone; Condensed matter: electronic structure, electrical, magnetic, and optical properties; crystal-structure; Exact sciences and technology; gamma-alumina; kappa-al2o3; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Physics; special points; structural-properties; systems; x-ray-emission; Dielectric function; Electronic structure; Inorganic compounds; Alpha phase; Optical properties; Density functional method; Ab initio calculations; Optical constants; Bulk modulus; Aluminium oxides
• ISSN: 0953-8984; 1361-648X; 1361-648X
• DOI: 10.1088/0953-8984/16/16/013

We report on a density functional theory calculation of the electronic structure and optical properties of gamma-Al2O3. We have made a comparison between the optical and electronic properties of the alpha and gamma phases of alumina. The calculated bulk modulus of the gamma phase is slightly lower than that of the a phase. The calculated static dielectric function and the optical constant of the gamma phase are very close to those of the alpha phase.