articleJournal of Applied PhysicsApr 7, 2015GREEN OA

The origin of ferroelectricity in Hf1−xZrxO2: A computational investigation and a surface energy model

RMR. MaterlikCKC. KünnethAKA. Kersch

Munich University of Applied Sciences

Indexed inarxivcrossref

Abstract

The structural, thermal, and dielectric properties of the ferroelectric phase of HfO2, ZrO2, and Hf0.5Zr0.5O2 (HZO) are investigated with carefully validated density functional computations. We find that the free bulk energy of the ferroelectric orthorhombic Pca21 phase is unfavorable compared to the monoclinic P21/c and the orthorhombic Pbca phase for all investigated stoichiometries in the Hf1−xZrxO2 system. To explain the existence of the ferroelectric phase in nanoscale thin films, we explore the Gibbs/Helmholtz free energies as a function of stress and film strain and find them unlikely to become minimal in HZO films for technological relevant conditions. To assess the contribution of surface energy to…

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Authors

3
  • RM
    R. MaterlikCorresponding

    Munich University of Applied Sciences

  • CK
    C. Künneth

    Munich University of Applied Sciences

  • AK
    A. Kersch

    Munich University of Applied Sciences

Topics & keywords

Topics
Keywords
  • Ferroelectricity
  • Orthorhombic crystal system
  • Phase (matter)
  • Antiferroelectricity
  • Dielectric
  • Monoclinic crystal system
  • Surface energy
  • Phase transition
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