Accurate prediction of band gaps and optical properties of HfO${}_2$

Abstract

We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified Becke-Johnson potential for exchange and local density approximation for correlation. Unit cells of monoclinic, cubic, and tetragonal crystalline, and a simulated annealing-based model of amorphous hafnia were fully relaxed with respect to internal positions and lattice parameters. The thus obtained band gaps of 5.76 eV, 5.88 eV, 6.54 eV, and 5.5 eV for monoclinic, cubic, tetragonal, and amorphous hafnia, respectively, are in excellent agreement with available experimental data. Dielectric functions were calculated and a shift of spectral weights to higher energies with respect to experimental data was predicted. This was attributed to the random phase approximation used to calculate the dielectric function, rather than inaccuracies in the band structure.

arXiv comment9 pages, 6 figures, 2 tables

References in corpus (5)

• First-principles study of structural, vibrational and lattice dielectric properties of hafnium oxide
• Structural and dielectric properties of amorphous ZrO2 and HfO2
• Quasiparticle calculations of the electronic properties of ZrO${}_2$ and HfO${}_2$ polymorphs and their interface with Si
• Effective masses and complex dielectric function of cubic HfO2
• Ab initio study of pressure stabilised NiTi allotropes: pressure-induced transformations and hysteresis loops

Cited by in corpus (2)

• Optical vs electronic gap of hafnia by ab initio Bethe-Salpeter equation
• Conductive metal oxide and hafnium oxide bilayer ReRAM: an ab initio study