Finite temperature effects on the structural stability of Si-doped HfO${}_2$ using first-principles calculations

Abstract

The structural stabilities of the monoclinic and tetragonal phases of Si-doped HfO${}_2$ at finite temperatures were analyzed using a computational scheme to assess the effects of impurity doping. The finite temperature effects considered in this work represented lattice vibration and impurity configuration effects. The results show that 6% Si doping stabilizes the tetragonal phase at room temperature, although a higher concentration of Si is required to stabilize the tetragonal phase at zero temperature. These data indicate that lattice vibration and impurity configuration effects are important factors determining structural stability at finite temperatures.

arXiv comment5 pages, 3 figures

References in corpus (6)

• Impact of Four-Valent Doping on the Crystallographic Phase Formation for Ferroelectric HfO${}_2$ from First-Principles: Implications for Ferroelectric Memory and Energy-Related Applications
• First-principles study on stability and magnetism of NdFe11M and NdFe11MN for M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn
• Effect of $R$-site substitution and the pressure on stability of $R$Fe${}_{12}$: A first-principles study
• Effect of dopant ordering on the stability of ferroelectric hafnia
• Cerium as a possible stabilizer of ThMn${}_{12}$-type iron-based compounds: A first-principles study
• Lattice dynamics effects on finite-temperature stability of $R_{1-x}$Fe${}_x$ ($R$ = Y, Ce, Nd, Sm, and Dy) alloys from first principles