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First-principles modeling of functional perovskite materials and superlattices

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TitleInfo
Title
First-principles modeling of functional perovskite materials and superlattices
Name (type = personal)
NamePart (type = family)
Zhou
NamePart (type = given)
Qibin
DisplayForm
Qibin Zhou
Role
RoleTerm (authority = RULIB)
author
Name (type = personal)
NamePart (type = family)
Rabe
NamePart (type = given)
Karin M
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Karin M Rabe
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Advisory Committee
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chair
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Blumberg
NamePart (type = given)
Girsh
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Girsh Blumberg
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Advisory Committee
Role
RoleTerm (authority = RULIB)
internal member
Name (type = personal)
NamePart (type = family)
Haule
NamePart (type = given)
Kristjan
DisplayForm
Kristjan Haule
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
internal member
Name (type = personal)
NamePart (type = family)
Lath
NamePart (type = given)
Amitabh
DisplayForm
Amitabh Lath
Affiliation
Advisory Committee
Role
RoleTerm (authority = RULIB)
internal member
Name (type = personal)
NamePart (type = family)
Dawber
NamePart (type = given)
Matthew
DisplayForm
Matthew Dawber
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)
2014
DateOther (qualifier = exact); (type = degree)
2014-10
Place
PlaceTerm (type = code)
xx
CopyrightDate (encoding = w3cdtf)
2014
Language
LanguageTerm (authority = ISO639-2b); (type = code)
eng
Abstract (type = abstract)
This thesis discusses first-principles modeling of functional perovskite oxides and perovskite superlattices. In the past few decades, first-principles density functional theory has driven tremendous advances in the theoretical study of materials. However, it does not give us a conceptual understanding of the physics of these materials, which makes the first-principles modeling necessary. In the first project, we use the first-principles method to study the epitaxial strain-induced ferroelectricity in the orthorhombic CaTiO$_3$ structure and construct the energy expansion from first principles to illustrate the mechanism of the induced ferroelectricity. We also discover an unexpected polar phase of CaTiO$_3$ with in-plane polarization under compressive strain. Symmetry analysis shows that this phase is a realization of a new mechanism of geometric ferroelectricity. In the second project, we collaborate with an experimental group at SUNY Stony Brook to study the perovskite superlattices PbTiO$_3$/BaTiO$_3$. A variety of properties, including electric polarization, tetragonality, piezoelectricity and dielectric constant, have been studied from first principles. We also construct a slab model, in which different constituents are treated as bulk-like materials with appropriate electrostatic constraints, to investigate the origin of the enhanced piezoelectricity in PTO/BTO superlattices. The third project is our first-principles study of the BaTiO$_3$/CaTiO$_3$ superlattices, in which the oxygen octahedron rotations play a substantial role. We observe the phase transitions among three competing phases and enhanced piezoelectricity in all of the three phases at intermediate BaTiO$_3$ concentration. The slab models of BTO/CTO superlattices consistently underestimate the polarization, which indicates the interfacial enhancement of polarization.
Subject (authority = RUETD)
Topic
Physics and Astronomy
RelatedItem (type = host)
TitleInfo
Title
Rutgers University Electronic Theses and Dissertations
Identifier (type = RULIB)
ETD
Identifier
ETD_5943
PhysicalDescription
Form (authority = gmd)
electronic resource
InternetMediaType
application/pdf
InternetMediaType
text/xml
Extent
1 online resource (xi, 119 p. : ill.)
Note (type = degree)
Ph.D.
Note (type = bibliography)
Includes bibliographical references
Subject (authority = ETD-LCSH)
Topic
Perovskite
Subject (authority = ETD-LCSH)
Topic
Superlattices as materials
Note (type = statement of responsibility)
by Qibin Zhou
RelatedItem (type = host)
TitleInfo
Title
Graduate School - New Brunswick Electronic Theses and Dissertations
Identifier (type = local)
rucore19991600001
Location
PhysicalLocation (authority = marcorg); (displayLabel = Rutgers, The State University of New Jersey)
NjNbRU
Identifier (type = doi)
doi:10.7282/T3DN46PB
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
Zhou
GivenName
Qibin
Role
Copyright Holder
RightsEvent
Type
Permission or license
DateTime (encoding = w3cdtf); (qualifier = exact); (point = start)
2014-09-29 17:38:42
AssociatedEntity
Name
Qibin Zhou
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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Technical

RULTechMD (ID = TECHNICAL1)
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ETD
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windows xp
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