2005/09/30 by Wei-Guo Yin, Wei‐Guo Yin, Dmitri Volja +1 · 3 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Condensed Matter Physics #Atomic orbital #Chemistry #Combinatorics #Condensed matter physics #Crystallography #Electron #Electronic and Structural Properties of Oxides #Hamiltonian (control theory) #Lattice (music) #Magnetic and transport properties of perovskites and related materials #Mathematics #Physics #Quantum mechanics #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.96.116405
published as Phys. Rev. Lett. 96, 116405 (2006) · RevTex 4, 5 pages, 3 figures. Revision for publication
arxiv created 2006/02/16 · openalex publication_date 2006/03/24 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The relative importance of electron-lattice (e\mathrm\text\ensuremath-l) and electron-electron (e\mathrm\text\ensuremath-e) interactions in ordering orbitals in LaMnO3 is systematically examined within the local-density approximation+HubbardU approximation of density functional theory. A realistic effective Hamiltonian is derived from novel Wannier state analysis of the electronic structure. Surprisingly, e\mathrm\text\ensuremath-l interaction (\ensuremath≃0.9 eV) alone is found insufficient to stabilize the orbital ordered state. On the other hand, e\mathrm\text\ensuremath-e interaction (\ensuremath≃1.7 eV) not only induces orbital ordering, but also greatly facilitates the Jahn-Teller distortion via enhanced localization. Further experimental means to quantify the competition between these two mechanisms are proposed.