Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions

Abstract

Maximally localized Wannier functions (MLWFs) based on Kohn-Sham band-structures provide a systematic way to construct realistic, materials specific tight-binding models for further theoretical analysis. Here, we construct MLWFs for the Mn e_g bands in LaMnO_3, and we monitor changes in the MLWF matrix elements induced by different magnetic configurations and structural distortions. From this we obtain values for the local Jahn-Teller and Hund's rule coupling strength, the hopping amplitudes between all nearest and further neighbors, and the corresponding reduction due to the GdFeO_3-type distortion. By comparing our results with commonly used model Hamiltonians for manganites, where electrons can hop between two "e_g-like" orbitals located on each Mn site, we find that the most crucial limitation of such models stems from neglecting changes in the underlying Mn(d)-O(p) hybridization.

15 pages, 11 figures, 3 tables

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Screened Coulomb interaction in the maximally localized Wannier basis
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Structural distortions and model Hamiltonian parameters: from LSDA to a tight-binding description of LaMnO_3
• Theoretical Description of Pseudocubic Manganites

Cited by in corpus (12)

• Maximally localized Wannier functions: Theory and applications
• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
• Biquadratic and ring exchange interactions in orthorhombic perovskite manganites
• Weakly spin-dependent band structures of antiferromagnetic perovskite LaMO${}_3$ (M = Cr, Mn, Fe)
• Electronic structure of Pr${}_{1-x}$Ca${}_x$MnO${}_3$
• Understanding the Magnetic Puzzles of Double Perovskites A2FeOsO6 (A=Ca, Sr)
• Electron-Lattice Interplays in LaMnO3 from Canonical Jahn-Teller Distortion Notations
• Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La, Pr, Nd, Sm, Eu and Gd)
• On the calculation of crystal field parameters using Wannier functions
• Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO_3 via maximally localized Wannier functions
• Orbital order and ferromagnetism in LaMnO3 doped with Ga