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Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO3

Lee, Jun Hee ; Delaney, Kris ; Bousquet, Eric ; Spaldin, Nicola A. ; Rabe, Karin M.

American Physical Society 2013-11

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  • Título:
    Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO3
  • Autor: Lee, Jun Hee ; Delaney, Kris ; Bousquet, Eric ; Spaldin, Nicola A. ; Rabe, Karin M.
  • Assuntos: Physical, chemical, mathematical & earth Sciences ; Physics ; Physique ; Physique, chimie, mathématiques & sciences de la terre
  • Notas: scopus-id:2-s2.0-84890412145
  • Descrição: First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion to oxygenoctahedron rotations in perovskite LaMnO3. The combination of the two distortions is responsible for stabilizing the strongly orthorhombic A-AFM insulating (I ) eP bnm ground state relative to a metallic ferromagnetic (FM-M) phase. However, epitaxial strain due to coherent matching to a crystalline substrate can change the relative stability of the two states. In particular, coherent matching to a square-lattice substrate favors the less orthorhombic FM-M phase, with the A-AFM phase stabilized at higher values of tensile epitaxial strain due to its larger volume per formula unit, resulting in a coupled magnetic and metal-insulator transition at a critical strain close to 1%. At the phase boundary, a very large magnetoresistance is expected. Tensile epitaxial strain enhances the JT distortion and opens the band gap in the A-AFM-I c-eP bnm phase, offering the opportunity for band-gap engineering. Compressive epitaxial strain induces a transition within the FM-M phase from the c-eP bnm orientation to the ab-eP bnm orientation with a change in the direction of the magnetic easy axis relative to the substrate, yielding strain-controlled magnetization at the phase boundary. Similar behavior is expected in other JT active Pbnm perovskites.
  • Editor: American Physical Society
  • Data de criação/publicação: 2013-11
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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