Electronic Structure, Effective Masses and Optical Properties of Monoclinic HfO₂ from First-Principles Calculations

Abstract:

Electronic structure, effective masses and optical properties of monoclinic HfO₂ were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The calculated equilibrium lattice parameters are in agreement with the previous works. From the band structure, the effective masses and optical properties are obtained. The calculated band structure shows that monoclinic HfO₂ has indirect band gap and all of the effective masses of electrons and holes are less than that of a free electron. The peaks position distributions of imaginary parts of the complex dielectric function have been explained according to the theory of crystal-field and molecular-orbital bonding.

• Periodical: Advanced Materials Research (Volume 216)
• Pages: 341-344
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.216.341
• Online since: March 2011
• Authors: Qi Jun Liu, Zheng Tang Liu, Li Ping Feng
• Keywords: Density Function Theory (DFT), Effective Mass, Electronic Structure, Monoclinic HfO₂, Optical Property

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