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      First-principles investigation of incipient ferroelectric trends of rutile TiO\(_2\) in bulk and at the (110) surface

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          Abstract

          The ferroelectric trends of rutile (TiO\(_2\)) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms of Born effective charges, which we decompose in individual contributions by means of maximally localized Wannier functions. We show that a ferroelectric phase can be stabilized for a variety of different lattice distortions which all enlarge the shortest Ti-O distance, even if the longer apical Ti-O bond is simultaneously shortened. At the (110) surface, the ferroelectric trends are modified compared to the bulk, but nevertheless ferroelectric phases with large polarization even in the topmost surface layer can be stabilized by uniaxial strain.

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          Maximally-localized generalized Wannier functions for composite energy bands

          We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal orbitals spanning the same space as the specified set of Bloch bands. Although we minimize a functional that represents the total spread sum_n [ _n - _n^2 ] of the Wannier functions in real space, our method proceeds directly from the Bloch functions as represented on a mesh of k-points, and carries out the minimization in a space of unitary matrices U_mn^k describing the rotation among the Bloch bands at each k-point. The method is thus suitable for use in connection with conventional electronic-structure codes. The procedure also returns the total electric polarization as well as the location of each Wannier center. Sample results for Si, GaAs, molecular C2H4, and LiCl will be presented.
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            Pressure and Temperature Dependence of the Static Dielectric Constants and Raman Spectra of TiO2(Rutile)

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              Defects onTiO2(110) surfaces

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                Author and article information

                Journal
                29 November 2012
                Article
                10.1103/PhysRevB.87.054110
                1211.6853
                eb05b48c-c2a8-4473-bd46-9d8de5ec23e0

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

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                15 pages, 11 figures
                cond-mat.mtrl-sci

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