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First-principles study of magnetoelectric effects and ferroelectricity in complex oxides

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Title
First-principles study of magnetoelectric effects and ferroelectricity in complex oxides
Name (type = personal)
NamePart (type = family)
Ye
NamePart (type = given)
Meng
NamePart (type = date)
1989-
DisplayForm
Meng Ye
Role
RoleTerm (authority = RULIB)
author
Name (type = personal)
NamePart (type = family)
Vanderbilt
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David
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David Vanderbilt
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Advisory Committee
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chair
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Hinch
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Jane
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Jane Hinch
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Advisory Committee
Role
RoleTerm (authority = RULIB)
internal member
Name (type = personal)
NamePart (type = family)
Chandra
NamePart (type = given)
Premala
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Premala Chandra
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
internal member
Name (type = personal)
NamePart (type = family)
Keeton
NamePart (type = given)
Charles R
DisplayForm
Charles R Keeton
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
internal member
Name (type = personal)
NamePart (type = family)
Dabo
NamePart (type = given)
Ismaila
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Ismaila Dabo
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
outside member
Name (type = corporate)
NamePart
Rutgers University
Role
RoleTerm (authority = RULIB)
degree grantor
Name (type = corporate)
NamePart
Graduate School - New Brunswick
Role
RoleTerm (authority = RULIB)
school
TypeOfResource
Text
Genre (authority = marcgt)
theses
OriginInfo
DateCreated (qualifier = exact)
2016
DateOther (qualifier = exact); (type = degree)
2016-10
CopyrightDate (encoding = w3cdtf); (qualifier = exact)
2016
Place
PlaceTerm (type = code)
xx
Language
LanguageTerm (authority = ISO639-2b); (type = code)
eng
Abstract (type = abstract)
This thesis contains several investigations of magnetoelectric effects and ferroelectricity in complex oxides studied via first-principles calculations. We start by reviewing the mechanisms of ferroelectricity and magnetoelectric e ffects, and then we give a brief introduction to the first-principles computational methods that are involved. Next, our investigations are divided into two parts. The first half focuses on the magnetoelectric effects, while the second half is mainly on ferroelectricity. The first half aims to examine the lattice contribution to the magnetoelectricity by investigating the dynamical magnetic charge tensors induced by different mechanisms. Through the study of Cr2O3 and a fictitious material KITPite, we find that the dynamical magnetic charges driven by exchange striction are more significant than the ones induced by spin-orbit coupling. Since the lattice contribution to the magnetoelectric effect is proportional to the dynamical magnetic charges, we also study the magnetic charges and the magnetoelectric coupling in hexagonal manganite RMnO3 and ferrite RFeO3. Our results further confirm the importance of the exchange-striction mechanism in inducing large magnetic charges, but we also notice that the magnetoelectric contributions from various phonons tend to cancel each other, leading to a great reduction of the total coupling. These investigations not only provide a prediction of the magnetoelectric coupling constant in RMnO3 and RFeO3, but also emphasize the importance of phonons in magnetoelectric coupling. In the second half of the thesis, we focus on predicting new ferroelectrics in the family of corundum derivatives. Many new corundum derivatives have been synthesized recently; these are automatically polar, and many are magnetic as well. However, a polar material is only called ferroelectric if the polarization is reversible by an external field, and it is not yet clear whether or not this is the case for these new materials. Motivated by this question, we use a structural constraint method to study the ferroelectric reversal path and energy barrier of several corundum derivatives. As a result, we predict several FE candidates with insulting reversal paths and low barrier energies. Since the hysteresis behavior of ferroelectrics is attributed to the ferroelectric domain wall motion, we further investigate the formation and motion of ferroelectric domain walls in corundum derivatives. Our study predicts the atomic structure and orientation of the ferroelectric domain wall, as well as the shape of ferroelectric domains. In addition, we fi nd novel properties at domain walls, including a strong magnetoelectric coupling and an interlocking between chirality and polarization. Moreover, we use the structural constraint method to study the barrier energy of ferroelectric domain wall reversal. Our results suggest that the barrier energy is linearly correlated with the bond valence sum, which can be used as a guide to find new ferroelectrics in the family of corundum derivatives.
Subject (authority = RUETD)
Topic
Physics and Astronomy
RelatedItem (type = host)
TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier (type = RULIB)
ETD
Identifier
ETD_7597
PhysicalDescription
Form (authority = gmd)
electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
1 online resource (xxi, 119 p. : ill.)
Note (type = degree)
Ph.D.
Note (type = bibliography)
Includes bibliographical references
Subject (authority = ETD-LCSH)
Topic
Ferromagnetism
Subject (authority = ETD-LCSH)
Topic
Ferroelectricity
Note (type = statement of responsibility)
by Meng Ye
RelatedItem (type = host)
TitleInfo
Title
Graduate School - New Brunswick Electronic Theses and Dissertations
Identifier (type = local)
rucore19991600001
Location
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NjNbRU
Identifier (type = doi)
doi:10.7282/T3ZK5JZQ
Genre (authority = ExL-Esploro)
ETD doctoral
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Rights

RightsDeclaration (ID = rulibRdec0006)
The author owns the copyright to this work.
RightsHolder (type = personal)
Name
FamilyName
Ye
GivenName
Meng
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime (encoding = w3cdtf); (qualifier = exact); (point = start)
2016-09-20 11:45:43
AssociatedEntity
Name
Meng Ye
Role
Copyright holder
Affiliation
Rutgers University. Graduate School - New Brunswick
AssociatedObject
Type
License
Name
Author Agreement License
Detail
I hereby grant to the Rutgers University Libraries and to my school the non-exclusive right to archive, reproduce and distribute my thesis or dissertation, in whole or in part, and/or my abstract, in whole or in part, in and from an electronic format, subject to the release date subsequently stipulated in this submittal form and approved by my school. I represent and stipulate that the thesis or dissertation and its abstract are my original work, that they do not infringe or violate any rights of others, and that I make these grants as the sole owner of the rights to my thesis or dissertation and its abstract. I represent that I have obtained written permissions, when necessary, from the owner(s) of each third party copyrighted matter to be included in my thesis or dissertation and will supply copies of such upon request by my school. I acknowledge that RU ETD and my school will not distribute my thesis or dissertation or its abstract if, in their reasonable judgment, they believe all such rights have not been secured. I acknowledge that I retain ownership rights to the copyright of my work. I also retain the right to use all or part of this thesis or dissertation in future works, such as articles or books.
Copyright
Status
Copyright protected
Availability
Status
Open
Reason
Permission or license
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2016-09-28T17:53:03
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