Band structure derived properties of HfO2 from first principles calculations

Details Band structure derived properties of HfO2 from first principles calculations Band structure derived properties of HfO2 from first principles calculations

2012-04-13

arxiv.org/abs/1204.2898v1

PHYSICS OF SEMICONDUCTORS: 27th International Conference on the Physics of Semiconductors - ICPS-27. AIP Conference Proceeding

Physics

Condensed Matter

Materials Science

Scientific paper

10.1063/1.1994057

The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized gradient approximation, and taking into account full-relativistic contributions. From the band structures, the electron- and hole-effective masses were obtained. Relativistic effects play an important role, which is reflected in the effective masses values and in the detailed structure of the dielectric function. The calculated imaginary part of the dielectric function and refractive index are in good agreement with the data reported in the literature.

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