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000155920 0247_ $$2doi$$a10.1103/PhysRevB.90.115104
000155920 0247_ $$2ISSN$$a0163-1829
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000155920 0247_ $$2ISSN$$a1550-235X
000155920 0247_ $$2ISSN$$a0556-2805
000155920 0247_ $$2ISSN$$a1098-0121
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000155920 1001_ $$0P:(DE-Juel1)130906$$aRahmanizadeh, K.$$b0$$eCorresponding Author$$ufzj
000155920 245__ $$aCharge and orbital order at head-to-head domain walls in PbTiO3
000155920 260__ $$aCollege Park, Md.$$bAPS$$c2014
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000155920 520__ $$aAt ferroelectric longitudinal domain walls there is an uncompensated charge, which could form a two-dimensional electron gas in the insulator. However, the uncompensated charges can be accommodated by, e.g., defects or localized states that split off from the conduction band. We carried out density functional theory calculations to study these scenarios in PbTiO3 with and without consideration of strong correlation effects simulated via inclusion of a Hubbard parameter U. The optimized structure and electronic structure depend on the choice of this parameter: For vanishing U, a broad, conducting domain wall is obtained, while increasing U leads to localized Ti 3d states and an insulating, sharp domain wall. We also investigated the effects of varying the ferroelectric polarization on the electronic structure of these domain walls.
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000155920 7001_ $$0P:(DE-Juel1)131042$$aWortmann, D.$$b1$$ufzj
000155920 7001_ $$0P:(DE-Juel1)130545$$aBihlmayer, G.$$b2$$ufzj
000155920 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b3$$ufzj
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000155920 9132_ $$0G:(DE-HGF)POF3-142$$1G:(DE-HGF)POF3-140$$2G:(DE-HGF)POF3-100$$aDE-HGF$$bForschungsbereich Energie$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vControlling Spin-Based Phenomena$$x0
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000155920 9141_ $$y2014
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