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Title: Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-scale ab initio methods

Abstract

An effective Hamiltonian scheme combined with a GPU implementation of the linear-scaling three-dimensional fragment (LS3DF) method is used to compute electronic properties of two topological objects in a nanocomposite: an electrical vortex coexisting with spontaneous electrical polarization over a wide temperature range and an electrical skyrmion over a range of applied electric fields. Temperature control of the vortex provides substantially larger range of control of bandgap and band alignment than field control of the skyrmion. Using temperature and electric fields to manipulate polarization and bond angle distortion in different component materials provides a handle for bandgap engineering in such nanostructures.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5];  [4]
  1. Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas, USA,; Mathematics Department, University of Arkansas, Fayetteville, Arkansas, USA,
  2. Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas, USA,; Department of Theoretical Materials Physics, Q-MAT CESAM, Université de Liège, Sart Tilman, Belgium,
  3. Departments of Materials Science and Engineering, University of Delaware, Newark, Delaware, USA,
  4. Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, Arkansas, USA,
  5. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565684
Resource Type:
Journal Article
Journal Name:
Ferroelectrics
Additional Journal Information:
Journal Volume: 535; Journal Issue: 1; Journal ID: ISSN 0015-0193
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
Materials Science; Physics

Citation Formats

Walter, R., Prokhorenko, S., Gui, Z., Nahas, Y., Wang, L. -W., and Bellaiche, L. Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-scale ab initio methods. United States: N. p., 2018. Web. doi:10.1080/00150193.2018.1474650.
Walter, R., Prokhorenko, S., Gui, Z., Nahas, Y., Wang, L. -W., & Bellaiche, L. Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-scale ab initio methods. United States. doi:10.1080/00150193.2018.1474650.
Walter, R., Prokhorenko, S., Gui, Z., Nahas, Y., Wang, L. -W., and Bellaiche, L. Fri . "Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-scale ab initio methods". United States. doi:10.1080/00150193.2018.1474650.
@article{osti_1565684,
title = {Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-scale ab initio methods},
author = {Walter, R. and Prokhorenko, S. and Gui, Z. and Nahas, Y. and Wang, L. -W. and Bellaiche, L.},
abstractNote = {An effective Hamiltonian scheme combined with a GPU implementation of the linear-scaling three-dimensional fragment (LS3DF) method is used to compute electronic properties of two topological objects in a nanocomposite: an electrical vortex coexisting with spontaneous electrical polarization over a wide temperature range and an electrical skyrmion over a range of applied electric fields. Temperature control of the vortex provides substantially larger range of control of bandgap and band alignment than field control of the skyrmion. Using temperature and electric fields to manipulate polarization and bond angle distortion in different component materials provides a handle for bandgap engineering in such nanostructures.},
doi = {10.1080/00150193.2018.1474650},
journal = {Ferroelectrics},
issn = {0015-0193},
number = 1,
volume = 535,
place = {United States},
year = {2018},
month = {10}
}

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