[en] 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.
Disciplines :
Physics
Author, co-author :
Lee, Jun Hee
Delaney, Kris
Bousquet, Eric ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Spaldin, Nicola A.
Rabe, Karin M.
Language :
English
Title :
Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO3
Publication date :
27 November 2013
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
eISSN :
1550-235X
Publisher :
American Physical Society, Woodbury, United States - New York
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