Ferroelectric HfO2 and the importance of strain

Behara, Sesha Sai; Van der Ven, Anton

doi:10.1103/physrevmaterials.6.054403

Ferroelectric HfO2 and the importance of strain

Journal Article · Thu May 05 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.054403· OSTI ID:1982836

^[1]; Van der Ven, Anton ^[1]

Univ. of California, Santa Barbara, CA (United States)

Ferroelectric oxides based on HfO₂ show tremendous promise for the next generation of memory and logic devices. The ferroelectric polymorph is one of several that can be derived from the high symmetry cubic fluorite structure of HfO₂. A single grain of HfO₂ may consist of a coherent mixture of multiple orientational and translational variants of different polymorphs. Here, we use symmetry-adapted strain-order parameters to elucidate the relationship between the different HfO₂ polymorphs and their symmetrically equivalent variants. We use first-principles electronic structure methods to identify minimum energy pathways and map them in subspaces of the symmetry-adapted strain order parameters. We next investigate the atomic structure of domain boundaries that separate coexisting variants of ferroelectric HfO₂. Further, we rely on Gibbsian excess quantities and a precise specification of mechanical boundary conditions to describe the thermodynamic properties of domain boundaries. Our first-principles calculations show that the O and Hf shuffle arrangement within a domain boundary is closely related to the intermediate shuffle patterns of the homogeneous pathways between ferroelectric variants. Furthermore, the preferred structure within a boundary is very sensitive to local strain constraints imposed by the adjacent ferroelectric variants, leading to highly anisotropic domain boundary energies.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1982836

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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