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Title: First-principles indicators of ferroic parameters in epitaxial BiFeO 3 and BiCrO 3
Density-functional theory is used to validate spin-resolved and orbital-resolved metrics of localized electronic states to anticipate ferroic and dielectric properties of [Formula: see text] and [Formula: see text] under epitaxial strain. Using previous investigations of epitaxial phase stability in these systems, trends in properties such as spontaneous polarization and bandgap are compared to trends in atomic orbital occupation derived from projected density of states. Based on first principles theories of ferroic and dielectric properties, such as the Modern Theory of Polarization for spontaneous polarization or Goodenough–Kanamori theory for magnetic interactions, this work validates the sufficiency of metrics of localized electronic states to predict trends in multiple ferroic and dielectric properties. Capabilities of these metrics include the anticipation of the transition from G-Type to C-Type antiferromagnetism in [Formula: see text] under 4.2% compressive epitaxial strain and the interval of C-Type antiferromagnetism from 3% to 7% tensile epitaxial strain in [Formula: see text]. The results of this work suggest a capability of localized electronic metrics to predict multiferroic characteristics in the Bi X[Formula: see text] systems under epitaxial strain, with single or mixed B-site occupation.  more » « less
Award ID(s):
1555015
PAR ID:
10340824
Author(s) / Creator(s):
; ;
Date Published:
Journal Name:
Journal of Applied Physics
Volume:
132
Issue:
2
ISSN:
0021-8979
Page Range / eLocation ID:
024102
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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