dc.contributor.author | EDERER, CLAUDE | |
dc.contributor.author | KOVACIK, ROMAN | |
dc.date.accessioned | 2011-09-02T12:34:54Z | |
dc.date.available | 2011-09-02T12:34:54Z | |
dc.date.issued | 2011 | |
dc.date.submitted | 2011 | en |
dc.identifier.citation | Kovacik, R. and Ederer, C., Effect of Hubbard U on the construction of low-energy Hamiltonians for LaMnO(3) via maximally localized Wannier functions, PHYSICAL REVIEW B, 84, 7, 075118, 2011 | en |
dc.identifier.other | Y | |
dc.identifier.uri | http://hdl.handle.net/2262/59259 | |
dc.description | PUBLISHED | en |
dc.description.abstract | We use maximally localized Wannier functions to construct tight-binding (TB) parametrizations for the e(g) bands of LaMnO(3) based on first-principles electronic structure calculations. We compare two different ways to represent the relevant bands around the Fermi level: (i) a d-p model that includes atomic-like orbitals corresponding to both Mn(d) and O(p) states in the TB basis, and (ii) an effective e(g) model that includes only two e(g)-like Wannier functions per Mn site. We first establish the effect of the Jahn-Teller distortion within the d-p model, and then compare the TB representations for both models obtained from GGA+U calculations with different values of the Hubbard parameter U. We find that in the case of the d-p model the TB parameters are rather independent of the specific value of U, if compared with the mean-field approximation of an appropriate multiband Hubbard Hamiltonian. In contrast, the U dependence of the TB parameters for the effective e(g) model cannot easily be related to a corresponding mean-field Hubbard model, and therefore these parameters depend critically on the specific value of U, and more generally on the specific exchange-correlation functional, used in the electronic structure calculation. | en |
dc.description.sponsorship | This work was supported by Science Foundation Ireland under Ref. SFI-07/YI2/I1051 and made use of computational facilities provided by the Trinity Center for High Performance Computing. We also acknowledge partial support by the EU-FP7 project ATHENA. | en |
dc.language.iso | en | en |
dc.publisher | American Physical Society | en |
dc.relation.ispartofseries | PHYSICAL REVIEW B; | |
dc.relation.ispartofseries | 84; | |
dc.relation.ispartofseries | 7, 075118; | |
dc.rights | Y | en |
dc.subject | Condensed matter physics | en |
dc.subject | ELECTRONIC-STRUCTURE | en |
dc.subject | MAGNETIC-STRUCTURES | en |
dc.subject | HARTREE-FOCK | en |
dc.title | Effect of Hubbard U on the construction of low-energy Hamiltonians for LaMnO(3) via maximally localized Wannier functions | en |
dc.type | Journal Article | en |
dc.contributor.sponsor | European Commission | en |
dc.contributor.sponsor | Science Foundation Ireland | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/kovacikr | |
dc.identifier.peoplefinderurl | http://people.tcd.ie/edererc | |
dc.identifier.rssinternalid | 74823 | |
dc.relation.ecprojectid | info:eu-repo/grantAgreement/EC/FP7/233553 | |
dc.rights.ecaccessrights | OpenAccess | |
dc.contributor.sponsorGrantNumber | 233553 | en |
dc.contributor.sponsorGrantNumber | SFI-07/YI2/I1051 | |
dc.identifier.rssuri | http://dx.doi.org/10.1103/PhysRevB.84.075118 | en |