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First-principles study of electric polarization in piezoelectric and magnetoelectric materials

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TypeOfResource
Text
TitleInfo (ID = T-1)
Title
First-principles study of electric polarization in piezoelectric and magnetoelectric materials
SubTitle
PartName
PartNumber
NonSort
Identifier (displayLabel = ); (invalid = )
ETD_1911
Identifier (type = hdl)
http://hdl.rutgers.edu/1782.2/rucore10001600001.ETD.000051871
Language (objectPart = )
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eng
Genre (authority = marcgt)
theses
Subject (ID = SBJ-1); (authority = RUETD)
Topic
Physics and Astronomy
Subject (ID = SBJ-2); (authority = ETD-LCSH)
Topic
Polarization (Electricity)
Subject (ID = SBJ-3); (authority = ETD-LCSH)
Topic
Piezoelectric materials
Subject (ID = SBJ-4); (authority = ETD-LCSH)
Topic
Magnetic materials
Abstract
First-principles calculations based on the density-functional theory (DFT) have proven to be extremely useful in the study of properties of matter. Not only do they provide a sufficient accuracy to reproduce experimental results, but also they make it possible to predict materials with enhanced or even new properties. Often first-principles calculations become a cheap alternative to real experiments or even allow one to investigate regimes not accessible experimentally either in principle or because of limitations of experimental techniques. But the real power of methods based on computer simulations is that they can help one to understand the microscopic mechanisms of physical
processes inside the materials.
In my thesis work I will analyze electric polarization properties of several materials and their dependence on some physical parameters such as strain, chemical doping, and magnetic order.
In the first part of my thesis I will present an ab-initio study of wurtzite ZnO doped with Mg. Several ordered structures modeling the Zn1−xMgxO alloy are analyzed with different Mg concentrations. The electric polarization is studied as a function of Mg concentration x under different strain conditions. We find that to a good approximation the polarization depends linearly on x. We show that a simple model based on the piezoelectric response of pure ZnO can reproduce the results fairly well.
In the second part, we study the magnetoelectric coupling in a spiral magnet TbMnO3. It is known from experiment that at low temperatures a ferroelectric phase appears simultaneously with the onset of a cycloidal magnetic order. Using first-principles methods, we demonstrate that ferroelectricity in this material is indeed driven by magnetic order. We show that spin-orbit coupling is
essential for the electric polarization to appear. We also demonstrate that the ionic displacements induced by a cycloidal magnetic order, though tiny, play a crucial role in producing polarization. We do a detailed analysis of the forces on ions and ionic displacements from the mode-decomposition viewpoint, and find that simple models based only on nearest-neighbor interactions between Mn
ions through oxygen are not able to account fully for the results.
PhysicalDescription
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electronic resource
Extent
xiv, 92 p. : ill.
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Note (type = degree)
Ph.D.
Note (type = bibliography)
Includes bibliographical references (p. 86-91)
Note (type = statement of responsibility)
by Andrei Malashevich
Name (ID = NAME-1); (type = personal)
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Malashevich
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Andrei
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1982-
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author
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Andrei Malashevich
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Vanderbilt
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David
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chair
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Advisory Committee
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David Vanderbilt
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Kalelkar
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Mohan
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internal member
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Advisory Committee
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Mohan S. Kalelkar
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NamePart (type = family)
Garfunkel
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Eric
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internal member
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Advisory Committee
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Eric Garfunkel
Name (ID = NAME-5); (type = personal)
NamePart (type = family)
Haule
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Kristjan
Role
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internal member
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Advisory Committee
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Kristjan Haule
Name (ID = NAME-6); (type = personal)
NamePart (type = family)
Ismail-Beigi
NamePart (type = given)
Sohrab
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outside member
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Advisory Committee
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Sohrab Ismail-Beigi
Name (ID = NAME-1); (type = corporate)
NamePart
Rutgers University
Role
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degree grantor
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Graduate School - New Brunswick
Role
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school
OriginInfo
DateCreated (point = ); (qualifier = exact)
2009
DateOther (qualifier = exact); (type = degree)
2009-10
Place
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xx
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Title
Rutgers University Electronic Theses and Dissertations
Identifier (type = RULIB)
ETD
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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/T3KK9BZB
Genre (authority = ExL-Esploro)
ETD doctoral
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Rights

RightsDeclaration (AUTHORITY = GS); (ID = rulibRdec0006)
The author owns the copyright to this work
Copyright
Status
Copyright protected
Notice
Note
Availability
Status
Open
Reason
Permission or license
Note
RightsHolder (ID = PRH-1); (type = personal)
Name
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Malashevich
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Andrei
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Name
Andrei Malashevich
Affiliation
Rutgers University. Graduate School - New Brunswick
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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.
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Technical

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