First-principle calculations of ferroelectric properties of HfO2 and ZrO2

Abstract

Density functional theory (DFT) based methods have been used to describe the electronic, optical, and ferroelectric properties of Hafnium Dioxide (HfO2) along with their binary oxide and Zirconium Dioxide (ZrO2) using PBE and mBJ for three different phases. Corrective Hubbard (U) terms have been added to exchange-correlation energy better to reproduce the excited-state properties of hafnia and zirconia polymorphs. In the electronic properties, the density of states is calculated and analyzed in detail, along with real and imaginary parts of the dielectric function. As well as born effective charges are also estimated. The monoclinic and tetragonal phase resulted in the non ferroelectric, while the orthorhombic showed peculiar properties due to its intrinsic ferroelectric behavior.