Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2

Keith P. McKenna; Matthew J. Wolf; Alexander L. Shluger; Stephan Lany; Alex Zunger

doi:10.1103/PhysRevLett.108.116403

Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2

Keith P. McKenna
, Matthew J. Wolf
, Alexander L. Shluger
, Stephan Lany
, Alex Zunger

Materials Science

Research output: Contribution to journal › Article › peer-review

67 Scopus Citations

Abstract

We demonstrate that the three-dimensional (3D) binary monoclinic oxides HfO ₂ and ZrO ₂ exhibit quasi-2D polaron localization and conductivity, which results from a small difference in the coordination of two oxygen sublattices in these materials. The transition between a 2D large polaron into a zero-dimensional small polaron state requires overcoming a small energetic barrier. These results demonstrate how a small asymmetry in the lattice structure can determine the qualitative character of polaron localization and significantly broaden the realm of quasi-2D polaron systems.

Original language	American English
Article number	Article No. 116403
Number of pages	5
Journal	Physical Review Letters
Volume	108
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevLett.108.116403 https://doi.org/10.1103/PhysRevLett.108.116403
State	Published - 2012

NLR Publication Number

NREL/JA-5900-55000

Keywords

binary monoclinic oxides
conductivity
HfO2
ZrO2

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title = "Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2",

abstract = "We demonstrate that the three-dimensional (3D) binary monoclinic oxides HfO 2 and ZrO 2 exhibit quasi-2D polaron localization and conductivity, which results from a small difference in the coordination of two oxygen sublattices in these materials. The transition between a 2D large polaron into a zero-dimensional small polaron state requires overcoming a small energetic barrier. These results demonstrate how a small asymmetry in the lattice structure can determine the qualitative character of polaron localization and significantly broaden the realm of quasi-2D polaron systems.",

keywords = "binary monoclinic oxides, conductivity, HfO2, ZrO2",

author = "McKenna, \{Keith P.\} and Wolf, \{Matthew J.\} and Shluger, \{Alexander L.\} and Stephan Lany and Alex Zunger",

year = "2012",

doi = "10.1103/PhysRevLett.108.116403",

language = "American English",

volume = "108",

journal = "Physical Review Letters",

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T1 - Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2

AU - McKenna, Keith P.

AU - Wolf, Matthew J.

AU - Shluger, Alexander L.

AU - Lany, Stephan

AU - Zunger, Alex

PY - 2012

Y1 - 2012

N2 - We demonstrate that the three-dimensional (3D) binary monoclinic oxides HfO 2 and ZrO 2 exhibit quasi-2D polaron localization and conductivity, which results from a small difference in the coordination of two oxygen sublattices in these materials. The transition between a 2D large polaron into a zero-dimensional small polaron state requires overcoming a small energetic barrier. These results demonstrate how a small asymmetry in the lattice structure can determine the qualitative character of polaron localization and significantly broaden the realm of quasi-2D polaron systems.

AB - We demonstrate that the three-dimensional (3D) binary monoclinic oxides HfO 2 and ZrO 2 exhibit quasi-2D polaron localization and conductivity, which results from a small difference in the coordination of two oxygen sublattices in these materials. The transition between a 2D large polaron into a zero-dimensional small polaron state requires overcoming a small energetic barrier. These results demonstrate how a small asymmetry in the lattice structure can determine the qualitative character of polaron localization and significantly broaden the realm of quasi-2D polaron systems.

KW - binary monoclinic oxides

KW - conductivity

KW - HfO2

KW - ZrO2

UR - https://www.scopus.com/pages/publications/84858257810

U2 - 10.1103/PhysRevLett.108.116403

DO - 10.1103/PhysRevLett.108.116403

M3 - Article

AN - SCOPUS:84858257810

SN - 0031-9007

VL - 108

JO - Physical Review Letters

JF - Physical Review Letters

IS - 11

M1 - Article No. 116403

ER -

Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2

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