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| Hauptseite > Publikationsdatenbank > Maximally localized Wannier functions within the FLAPW formalism > print |
| Hauptseite > Publikationsdatenbank > Maximally localized Wannier functions within the FLAPW formalism > print |
| 001 | 62806 | ||
| 005 | 20230426083243.0 | ||
| 024 | 7 | _ | |a 10.1103/PhysRevB.78.035120 |2 DOI |
| 024 | 7 | _ | |a WOS:000258190300049 |2 WOS |
| 024 | 7 | _ | |a 2128/7793 |2 Handle |
| 037 | _ | _ | |a PreJuSER-62806 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 530 |
| 084 | _ | _ | |2 WoS |a Physics, Condensed Matter |
| 100 | 1 | _ | |a Freimuth, F. |b 0 |u FZJ |0 P:(DE-Juel1)130643 |
| 245 | _ | _ | |a Maximally localized Wannier functions within the FLAPW formalism |
| 260 | _ | _ | |a College Park, Md. |b APS |c 2008 |
| 300 | _ | _ | |a 035120 |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Physical Review B |x 1098-0121 |0 4919 |v 78 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a We 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. |
| 536 | _ | _ | |a Grundlagen für zukünftige Informationstechnologien |c P42 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK412 |x 0 |
| 542 | _ | _ | |i 2008-07-17 |2 Crossref |u http://link.aps.org/licenses/aps-default-license |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 700 | 1 | _ | |a Mokrousov, Y. |b 1 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Wortmann, D. |b 2 |u FZJ |0 P:(DE-Juel1)131042 |
| 700 | 1 | _ | |a Heinze, S. |b 3 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Blügel, S. |b 4 |u FZJ |0 P:(DE-Juel1)130548 |
| 773 | 1 | 8 | |a 10.1103/physrevb.78.035120 |b American Physical Society (APS) |d 2008-07-17 |n 3 |p 035120 |3 journal-article |2 Crossref |t Physical Review B |v 78 |y 2008 |x 1098-0121 |
| 773 | _ | _ | |a 10.1103/PhysRevB.78.035120 |g Vol. 78, p. 035120 |p 035120 |n 3 |q 78<035120 |0 PERI:(DE-600)2844160-6 |t Physical review / B |v 78 |y 2008 |x 1098-0121 |
| 856 | 7 | _ | |u http://dx.doi.org/10.1103/PhysRevB.78.035120 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/62806/files/FZJ-62806.pdf |y OpenAccess |z Published final document. |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/62806/files/FZJ-62806.jpg?subformat=icon-1440 |x icon-1440 |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/62806/files/FZJ-62806.jpg?subformat=icon-180 |x icon-180 |y OpenAccess |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/62806/files/FZJ-62806.jpg?subformat=icon-640 |x icon-640 |y OpenAccess |
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| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
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