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      PbTiO\(_3\)(001) Capped with ZnO(11\(\bar{2}\)0): An Ab-Initio Study of Effect of Substrate Polarization on Interface Composition and CO\(_2\) Dissociation

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          Abstract

          Catalytic conversion of CO\(_2\) into useful chemicals is an attractive alternative to expensive physical carbon sequestration methods. However, this approach is challenging because current chemical conversion methods employ high temperatures or pressures, thereby increasing cost and potentially leading to net carbon positive processes. In this paper, we examine the interface properties of ZnO(11\(\bar{2}\)0)/PbTiO\(_3\) and its surface interaction with CO\(_2\), CO and O. We show that the stoichiometry of the stable interface is dependent on the substrate polarization and can be controlled by changing the growth conditions. Using a model reaction, we demonstrate that a dynamically tuned catalysis schemes could enable significantly lower-energy approaches for CO\(_2\) conversion.

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          Ferroelectricity in ultra-thin perovskite films

          We report studies of ferroelectricity in ultra-thin perovskite films with realistic electrodes. The results reveal stable ferroelectric states in thin films less than 10 \AA thick with polarization normal to the surface. Under short-circuit boundary conditions, the screening effect of realistic electrodes and the influence of real metal/oxide interfaces on thin film polarization are investigated. Our studies indicate that metallic screening from the electrodes is affected by the difference in work functions at oxide surfaces. We demonstrate this effect in ferroelectric PbTiO\(_3\) and BaTiO\(_3\) films.
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            Ferroelectrically driven spatial carrier density modulation in graphene

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              Tuning the two-dimensional electron gas at the LaAlO3/SrTiO3(001) interface by metallic contacts

              First principles calculations reveal that adding a metallic overlayer on LaAlO3/SrTiO3(001) eliminates the electric field within the polar LaAlO3 film and thus suppresses the thickness-dependent insulator-to-metal transition observed in uncovered films. Independent of the LaAlO3 thickness both the surface and the interface are metallic, with an enhanced interface carrier density relative to LaAlO3/SrTiO3(001) after the metallization transition. Moreover, a monolayer thick metallic Ti-contact exhibits a finite magnetic moment and for a thin SrTiO3-substrate induces a spin-polarized 2D electron gas at the n-type interface due to confinement effects. A diagram of band alignment in M/LaAlO3/SrTiO3(001) and Schottky barriers for M=Ti, Al, and Pt are provided.
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                Author and article information

                Journal
                2015-07-26
                2015-07-29
                Article
                1507.07282

                http://arxiv.org/licenses/nonexclusive-distrib/1.0/

                Custom metadata
                physics.chem-ph cond-mat.mtrl-sci

                Condensed matter, Physical chemistry

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