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000062806 084__ $$2WoS$$aPhysics, Condensed Matter
000062806 1001_ $$0P:(DE-Juel1)130643$$aFreimuth, F.$$b0$$uFZJ
000062806 245__ $$aMaximally localized Wannier functions within the FLAPW formalism
000062806 260__ $$aCollege Park, Md.$$bAPS$$c2008
000062806 300__ $$a035120
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000062806 520__ $$aWe report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane-wave method (FLAPW), suitable for bulk, film, and one-dimensional geometries. The details of the implementation, as well as results for the metallic SrVO3, ferroelectric BaTiO3 grown on SrTiO3, covalently bonded graphene and a one-dimensional Pt chain are given. We discuss the effect of spin-orbit coupling on the Wannier Functions for the cases of SrVO3 and platinum. The dependency of the WFs on the choice of the localized trial orbitals as well as the difference between the maximally localized and "first-guess" WFs is discussed. Our results on SrVO3 and BaTiO3, e.g., the ferroelectric polarization of BaTiO3, are compared to results published elsewhere and found to be in excellent agreement.
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000062806 7001_ $$0P:(DE-HGF)0$$aMokrousov, Y.$$b1
000062806 7001_ $$0P:(DE-Juel1)131042$$aWortmann, D.$$b2$$uFZJ
000062806 7001_ $$0P:(DE-HGF)0$$aHeinze, S.$$b3
000062806 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b4$$uFZJ
000062806 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.78.035120$$bAmerican Physical Society (APS)$$d2008-07-17$$n3$$p035120$$tPhysical Review B$$v78$$x1098-0121$$y2008
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000062806 8567_ $$uhttp://dx.doi.org/10.1103/PhysRevB.78.035120
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000062806 999C5 $$1N. Marzari$$2Crossref$$oN. Marzari First-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop 1998$$tFirst-Principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop$$y1998
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