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[ subject:"Chemistry, Physical." ]
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Ab initio studies of the chemistry a...
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Ab initio studies of the chemistry at ferroelectric surfaces and interfaces.
紀錄類型:
書目-語言資料,印刷品 : Monograph/item
正題名/作者:
Ab initio studies of the chemistry at ferroelectric surfaces and interfaces./
作者:
Kolpak, Alexie M.
面頁冊數:
306 p.
附註:
Adviser: Andrew M. Rappe.
Contained By:
Dissertation Abstracts International68-07B.
標題:
Chemistry, Physical. -
電子資源:
http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3271779
ISBN:
9780549118046
Ab initio studies of the chemistry at ferroelectric surfaces and interfaces.
Kolpak, Alexie M.
Ab initio studies of the chemistry at ferroelectric surfaces and interfaces.
- 306 p.
Adviser: Andrew M. Rappe.
Thesis (Ph.D.)--University of Pennsylvania, 2007.
There is a great deal of interest in the potential technological applications of ferroelectric perovskites, particularly as non-volatile memory devices, but also as catalytic components, chemical sensors, and as integral parts of other microelectronic devices. Of fundamental importance to all of these applications is an understanding of the behavior of ferroelectric interfaces---with metals, insulators, semiconductors, or gaseous environments. This thesis utilizes a combination of first-principles density functional theory computations and classical thermodynamic and electrostatic modeling to investigate the chemical interactions at ferroelectric interfaces and the role these interactions ultimately play in determining the properties of the system. The results presented here demonstrate that knowledge of the atomic-scale bonding and charge transfer interactions at these interfaces are crucial to developing an understanding of the behavior at all length scales. We first show that the stability of ultrathin film ferroelectric capacitors is not intrinsically limited, and we develop a predictive model which includes the effects of chemical bonding and charge transfer that occur at realistic metal/ferroelectric interfaces. We also demonstrate that when one or more ferroelectric surfaces are exposed to the atmosphere, atomic and molecular adsorbates can successfully passivate the polarization charge, and we illustrate that such molecule-ferroelectric interactions can be used to "chemically" switch the polarization direction by controlling the oxygen partial pressure. The interactions of the ferroelectric surface with the atmosphere are not only important at the nanoscale, but can have profound effects on the properties of thick films. Using our DFT results we construct a surface phase diagram of BaTiO3 to show the most thermodynamically stable surface structures as a function of oxygen partial pressure and temperature. Finally, we use our understanding of the interactions at ferroelectric interfaces to propose a novel catalytic system in which the reactivity of PbTiO3-supported platinum monolayers is altered by switching the polarization direction of the ferroelectric substrate.
ISBN: 9780549118046Subjects--Topical Terms:
560527
Chemistry, Physical.
Ab initio studies of the chemistry at ferroelectric surfaces and interfaces.
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There is a great deal of interest in the potential technological applications of ferroelectric perovskites, particularly as non-volatile memory devices, but also as catalytic components, chemical sensors, and as integral parts of other microelectronic devices. Of fundamental importance to all of these applications is an understanding of the behavior of ferroelectric interfaces---with metals, insulators, semiconductors, or gaseous environments. This thesis utilizes a combination of first-principles density functional theory computations and classical thermodynamic and electrostatic modeling to investigate the chemical interactions at ferroelectric interfaces and the role these interactions ultimately play in determining the properties of the system. The results presented here demonstrate that knowledge of the atomic-scale bonding and charge transfer interactions at these interfaces are crucial to developing an understanding of the behavior at all length scales. We first show that the stability of ultrathin film ferroelectric capacitors is not intrinsically limited, and we develop a predictive model which includes the effects of chemical bonding and charge transfer that occur at realistic metal/ferroelectric interfaces. We also demonstrate that when one or more ferroelectric surfaces are exposed to the atmosphere, atomic and molecular adsorbates can successfully passivate the polarization charge, and we illustrate that such molecule-ferroelectric interactions can be used to "chemically" switch the polarization direction by controlling the oxygen partial pressure. The interactions of the ferroelectric surface with the atmosphere are not only important at the nanoscale, but can have profound effects on the properties of thick films. Using our DFT results we construct a surface phase diagram of BaTiO3 to show the most thermodynamically stable surface structures as a function of oxygen partial pressure and temperature. Finally, we use our understanding of the interactions at ferroelectric interfaces to propose a novel catalytic system in which the reactivity of PbTiO3-supported platinum monolayers is altered by switching the polarization direction of the ferroelectric substrate.
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