Model of two-dimensional electron gas formation at ferroelectric interfaces

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Aguado-Puente, P. ; Bristowe, N. C. ; Yin, B. ; Shirasawa, R. ; Ghosez, Philippe ; Littlewood, P. B. ; Artacho, Emilio (2015)

The formation of a two-dimensional electron gas at oxide interfaces as a consequence of polar discontinuities has generated an enormous amount of activity due to the variety of interesting effects it gives rise to. Here, we study under what circumstances similar processes can also take place underneath ferroelectric thin films. We use a simple Landau model to demonstrate that in the absence of extrinsic screening mechanisms, a monodomain phase can be stabilized in ferroelectric films by means of an electronic reconstruction. Unlike in the LaAlO3/SrTiO3 heterostructure, the emergence with thickness of the free charge at the interface is discontinuous. This prediction is confirmed by performing first-principles simulations of free-standing slabs of PbTiO3. The model is also used to predict the response of the system to an applied electric field, demonstrating that the two-dimensional electron gas can be switched on and off discontinuously and in a nonvolatile fashion. Furthermore, the reversal of the polarization can be used to switch between a two-dimensional electron gas and a two-dimensional hole gas, which should, in principle, have very different transport properties. We discuss the possible formation of polarization domains and how such configuration competes with the spontaneous accumulation of free charge at the interfaces. We acknowledge computing resources of CAMGRID in Cambridge, DIPC in San Sebastian, and the Spanish Super- ´ computer Network (RES). This work has been partly funded by MINECO-Spain (Grant No. FIS2012-37549-C05), UK’s EPSRC, and the ARC project TheMoTherm (Grant No. 10/15- 03). Work at Argonne was supported by DOE-DES under Contract No. DE-AC02-06CH11357. Ph.G. acknowledges a Research Professorship of the Francqui Foundation (Belgium), and N.C.B. a research fellowship from the Royal Commission for the Exhibition of 1851 and support from the Thomas Young Centre under grant TYC-101.
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    1Donostia International Physics Center, Paseo Manuel de Lardizabal 4, 20018 San Sebastia´n, Spain 2CIC Nanogune, Tolosa Hiribidea 76, 20018 San Sebasti´an, Spain 3Theoretical Materials Physics, University of Li`ege, B-4000 Sart-Tilman, Belgium 4Department of Materials, Imperial College London, London SW7 2AZ, UK 5Department of Engineering Mechanics, Zhejiang University, Hangzhou 310027, China 6Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK† 7Physical Sciences and Engineering, Argonne National Laboratory, Argonne, Illinois 60439, USA 8University of Chicago, James Frank Institute, Chicago, Illinois 60637, USA 9Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, J. J. Thomson Ave, Cambridge CB3 0HE, UK 10Basque Foundation for Science Ikerbasque, 48013 Bilbao, Spain (Dated: July 9, 2015) ∗ † Current address: Sony Corporation, Atsugi-shi, Kanagawa, 243-0021, Japan

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