Theory of elasticity and electric polarization effects in the group-III nitrides

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dc.contributor.advisor O'Reilly, Eoin P. en
dc.contributor.advisor Schulz, Stefan en
dc.contributor.author Caro Bayo, Miguel Ángel
dc.date.accessioned 2014-01-29T14:52:41Z
dc.date.available 2014-01-29T14:52:41Z
dc.date.issued 2013
dc.date.submitted 2013
dc.identifier.citation Caro Bayo, M. Á. 2013. Theory of elasticity and electric polarization effects in the group-III nitrides. PhD Thesis, University College Cork. en
dc.identifier.endpage 198
dc.identifier.uri http://hdl.handle.net/10468/1344
dc.description.abstract In this work, the properties of strained tetrahedrally bonded materials are explored theoretically, with special focus on group-III nitrides. In order to do so, a multiscale approach is taken: accurate quantitative calculations of material properties are carried out in a quantum first-principles frame, for small systems. These properties are then extrapolated and empirical methods are employed to make predictions for larger systems, such as alloys or nanostructures. We focus our attention on elasticity and electric polarization in semiconductors. These quantities serve as input for the calculation of the optoelectronic properties of these systems. Regarding the methods employed, our first-principles calculations use highly- accurate density functional theory (DFT) within both standard Kohn-Sham and generalized (hybrid functional) Kohn-Sham approaches. We have developed our own empirical methods, including valence force field (VFF) and a point-dipole model for the calculation of local polarization and local polarization potential. Our local polarization model gives insight for the first time to local fluctuations of the electric polarization at an atomistic level. At the continuum level, we have studied composition-engineering optimization of nitride nanostructures for built-in electrostatic field reduction, and have developed a highly efficient hybrid analytical-numerical staggered-grid computational implementation of continuum elasticity theory, that is used to treat larger systems, such as quantum dots. en
dc.description.sponsorship Science Foundation Ireland (10/IN.1/I2994) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher University College Cork en
dc.rights © 2013, Miguel Ángel Caro Bayo en
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/3.0/ en
dc.subject AlN en
dc.subject DFT en
dc.subject GaN en
dc.subject InN en
dc.subject Elasticity en
dc.subject Polarization en
dc.subject Piezoelectricity en
dc.subject Strain en
dc.subject.lcsh Semiconductors en
dc.subject.lcsh Nitrides en
dc.title Theory of elasticity and electric polarization effects in the group-III nitrides en
dc.type Doctoral thesis en
dc.type.qualificationlevel Doctoral en
dc.type.qualificationname PhD (Science) en
dc.internal.availability Full text available en
dc.check.info No embargo required en
dc.description.version Accepted Version
dc.contributor.funder Science Foundation Ireland en
dc.description.status Not peer reviewed en
dc.internal.school Physics en
dc.internal.school Tyndall National Institute en
dc.check.type No Embargo Required
dc.check.reason No embargo required en
dc.check.opt-out Not applicable en
dc.thesis.opt-out false
dc.check.embargoformat Not applicable en
ucc.workflow.supervisor eoin.oreilly@tyndall.ie
dc.internal.conferring Autumn Conferring 2013 en


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© 2013, Miguel Ángel Caro Bayo Except where otherwise noted, this item's license is described as © 2013, Miguel Ángel Caro Bayo
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