The University of Dublin | Trinity College -- Ollscoil Átha Cliath | Coláiste na Tríonóide
Trinity's Access to Research Archive
Home :: Log In :: Submit :: Alerts ::

School of Physics >
Physics >
Physics (Scholarly Publications) >

Please use this identifier to cite or link to this item:

Title: Effect of Hubbard U on the construction of low-energy Hamiltonians for LaMnO(3) via maximally localized Wannier functions
Name Grant Number

Author's Homepage:
Keywords: Condensed matter physics
Issue Date: 2011
Publisher: American Physical Society
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
Series/Report no.: PHYSICAL REVIEW B;
7, 075118;
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.
Description: PUBLISHED
Related links:
Access: OpenAccess
Appears in Collections:Physics (Scholarly Publications)

Files in This Item:

File Description SizeFormat
Effect of Hubbard U on the construction of low-energy Hamiltonians for LaMnO3 via maximally localized Wannier functions.pdfPublished (publisher's copy) - Peer Reviewed710.46 kBAdobe PDFView/Open

This item is protected by original copyright

Please note: There is a known bug in some browsers that causes an error when a user tries to view large pdf file within the browser window. If you receive the message "The file is damaged and could not be repaired", please try one of the solutions linked below based on the browser you are using.

Items in TARA are protected by copyright, with all rights reserved, unless otherwise indicated.


Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback