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

Band structure derived properties of HfO2 from first principles calculations