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First-principles calculations reveal a large cooperative coupling ofJahn-Teller (JT) distortion to oxygen-octahedron rotations in perovskiteLaMnO$_3$. The combination of the two distortions is responsible forstabilizing the strongly orthorhombic $A$-AFM insulating ($I$) $Pbnm$ groundstate relative to a metallic ferromagnetic (FM-$M$) phase. However, epitaxialstrain due to coherent matching to a crystalline substrate can change therelative stability of the two states. In particular, coherent matching to asquare-lattice substrate favors the less orthorhombic FM-$M$ phase, with the$A$-AFM phase stabilized at higher values of tensile epitaxial strain due toits larger volume per formula unit, resulting in a coupled magnetic andmetal-insulator transition at a critical strain close to 1%. At the phaseboundary, colossal magneto-resistance is expected. Tensile epitaxial strainenhances the JT distortion and opens the band gap in the $A$-AFM-$I$ $c$-$Pbnm$phase, offering the opportunity for band-gap engineering. Compressive epitaxialstrain induces an orientational transition within the FM-$M$ phase from$c$-$Pbnm$ to $ab$-$Pbnm$ with a change in the direction of the magnetic easyaxis relative to the substrate, yielding strain-controlled magnetization at thephase boundary. The strong couplings between the JT distortion, theoxygen-octahedron rotations and the magnetic and electronic properties, andassociated functional behavior, motivate interest in other orthorhombic $Pbnm$perovskites with large JT distortions, which should also exhibit a rich varietyof coupled magnetic, structural and electronic phase transitions driven byepitaxial strain.

Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially-strained orthorhombic LaMnO$_3$