Article (Scientific journals)
Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-scale ab initio methods
Walter, R.; Prokhorenko, Sergei; Gui, Z. et al.
2018In Ferroelectrics, 535 (1), p. 93-105
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Keywords :
Electrical vortex; Electric fields; Electronic properties; Energy gap; Nanocomposites; Polarization; Vortex flow; Band gap engineering; Effective Hamiltonian; Electric-field control; Linear scaling; Polarization rotation; Spontaneous electrical polarization; Wide temperature ranges; Hamiltonians
Abstract :
[en] 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. © 2018, © 2018 Taylor & Francis Group, LLC.
Disciplines :
Physics
Author, co-author :
Walter, R.;  Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR, United States, Mathematics Department, University of Arkansas, Fayetteville, AR, United States
Prokhorenko, Sergei ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Gui, Z.;  Departments of Materials Science and Engineering, University of Delaware, Newark, DE, United States
Nahas, Y.;  Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR, United States
Wang, L.-W.;  Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, United States
Bellaiche, L.;  Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR, United States
Language :
English
Title :
Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-scale ab initio methods
Publication date :
2018
Journal title :
Ferroelectrics
ISSN :
0015-0193
Publisher :
Gordon and Breach Science Publishers, Switzerland
Volume :
535
Issue :
1
Pages :
93-105
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 15 May 2021

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