First-principles generalized gradient approximation (GGA)+Ud+Up studies of electronic structures and optical properties in cubic HfO2

The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA)+U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the experimental value (5.7eV). Introducing the Coulomb interacti...

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Bibliographic Details
Published in:Computational materials science 2014-01, Vol.81, p.397-401
Main Authors: Li, Jinping, Meng, Songhe, Li, Lingling, Lu, Hantao, Tohyama, Takami
Format: Article
Language:English
Subjects:
Approximation
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Coulomb friction
Cubic HfO2
Electron density of states and band structure of crystalline solids
Electron states
Electronic structure
Exact sciences and technology
First-principles
GGA + U
Hafnium oxide
Mathematical analysis
Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity
Optical properties
Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation
Optical properties of bulk materials and thin films
Orbitals
Physics
Semiconductor compounds
Shoulders
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Summary:The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA)+U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the experimental value (5.7eV). Introducing the Coulomb interactions of 5d orbitals on Hf atom (Ud) and of 2p orbitals on O atom (Up), we can reproduce the experimental value of the band gap. The resulting dielectric function of cubic HfO2 by the GGA+Ud+Up approach predicts the presence of a shoulder structure below the main peak of the absorption spectrum. These indicate that the GGA+Ud+UP approach is a convenient and powerful method to calculate and predict the electronic structures and the optical properties of wide-gap optical materials.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2013.08.050