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Title: Charged domain walls in improper ferroelectric hexagonal manganites and gallates

Abstract

Ferroelectric domain walls are attracting broad attention as atomic-scale switches, diodes, and mobile wires for next-generation nanoelectronics. Charged domain walls in improper ferroelectrics are particularly interesting as they offer multifunctional properties and an inherent stability not found in proper ferroelectrics. Here we study the energetics and structure of charged walls in improper ferroelectric YMnO 3, InMnO 3, and YGaO 3 by first-principles calculations and phenomenological modeling. Positively and negatively charged walls are asymmetric in terms of local structure and width. The wall width scales with the amplitude of the primary structural order parameter and the coupling strength to the polarization, reflecting that polarization is not the driving force for domain formation. We introduce general rules for how to engineer n- and p-type domain wall conductivity based on the domain size, polarization, and electronic band gap. Furthermore, this opens the possibility of fine tuning the local transport properties and designing p-n-junctions for domain wall-based nanocircuitry.

Authors:
 [1];  [2];  [1];  [1];  [1];  [1]
  1. Univ. of Science and Technology, Trondheim (Norway)
  2. ETH Zurich, Zurich (Switzerland)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1563981
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 11; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Småbråten, Didrik R., Meier, Quintin N., Skjærvø, Sandra H., Inzani, Katherine, Meier, Dennis, and Selbach, Sverre M. Charged domain walls in improper ferroelectric hexagonal manganites and gallates. United States: N. p., 2018. Web. doi:10.1103/physrevmaterials.2.114405.
Småbråten, Didrik R., Meier, Quintin N., Skjærvø, Sandra H., Inzani, Katherine, Meier, Dennis, & Selbach, Sverre M. Charged domain walls in improper ferroelectric hexagonal manganites and gallates. United States. doi:10.1103/physrevmaterials.2.114405.
Småbråten, Didrik R., Meier, Quintin N., Skjærvø, Sandra H., Inzani, Katherine, Meier, Dennis, and Selbach, Sverre M. Wed . "Charged domain walls in improper ferroelectric hexagonal manganites and gallates". United States. doi:10.1103/physrevmaterials.2.114405.
@article{osti_1563981,
title = {Charged domain walls in improper ferroelectric hexagonal manganites and gallates},
author = {Småbråten, Didrik R. and Meier, Quintin N. and Skjærvø, Sandra H. and Inzani, Katherine and Meier, Dennis and Selbach, Sverre M.},
abstractNote = {Ferroelectric domain walls are attracting broad attention as atomic-scale switches, diodes, and mobile wires for next-generation nanoelectronics. Charged domain walls in improper ferroelectrics are particularly interesting as they offer multifunctional properties and an inherent stability not found in proper ferroelectrics. Here we study the energetics and structure of charged walls in improper ferroelectric YMnO3, InMnO3, and YGaO3 by first-principles calculations and phenomenological modeling. Positively and negatively charged walls are asymmetric in terms of local structure and width. The wall width scales with the amplitude of the primary structural order parameter and the coupling strength to the polarization, reflecting that polarization is not the driving force for domain formation. We introduce general rules for how to engineer n- and p-type domain wall conductivity based on the domain size, polarization, and electronic band gap. Furthermore, this opens the possibility of fine tuning the local transport properties and designing p-n-junctions for domain wall-based nanocircuitry.},
doi = {10.1103/physrevmaterials.2.114405},
journal = {Physical Review Materials},
number = 11,
volume = 2,
place = {United States},
year = {2018},
month = {11}
}

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Works referenced in this record:

Projector augmented-wave method
journal, December 1994


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Domain Wall Conductivity in La-Doped BiFeO 3
journal, November 2010