Electronics Properties of Monoclinic HfO2

Abstract

Density functional theory (DFT) is a very successful technique to calculating the properties of manyelectron systems from first principles. The bands structures, charge density and density of state (DOS) of monoclinic HfO2 are calculated using Pseudo potential (PP) and Atomic Orbitals (AO) method, within the density functional theory DFT, generalized gradient approximation GGA and local density approximation LDA. Hafnium oxide (HfO2) is a high-k dielectric (dielectric constant k ~ 25 at 300 K, band gap Eg ≈ 6 eV); thermally stable up to 700 ◦C. HfO2 is used in semiconductor manufacturing processes where they are usually used to replace a silicon dioxide gate dielectric.