Band structure derived properties of HfO2 from first principles calculations

J. C. Garcia, A. T. Lino, L. M R Scolfaro, J. R. Leite, V. N. Freire, G. A. Farias, E. F. Da Silva

Research output: Chapter in Book/Report/Conference proceedingConference contribution

18 Scopus citations

Abstract

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.

Original languageEnglish (US)
Title of host publicationPHYSICS OF SEMICONDUCTORS
Subtitle of host publication27th International Conference on the Physics of Semiconductors, ICPS-27
Pages189-191
Number of pages3
DOIs
StatePublished - Jun 30 2005
EventPHYSICS OF SEMICONDUCTORS: 27th International Conference on the Physics of Semiconductors, ICPS-27 - Flagstaff, AZ, United States
Duration: Jul 26 2004Jul 30 2004

Publication series

NameAIP Conference Proceedings
Volume772
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherPHYSICS OF SEMICONDUCTORS: 27th International Conference on the Physics of Semiconductors, ICPS-27
CountryUnited States
CityFlagstaff, AZ
Period7/26/047/30/04

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