Phase diagram of LaVO_3 under epitaxial strain: Implications for thin films grown on SrTiO_3 and LaAlO_3 substrates
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Various exotic phenomena have been observed in epitaxially grown films and superlattices of transition-metal oxides. In these systems, not only the interface properties but also the strain-induced modification in the bulk properties play important roles. With the recent experimental activities [Y. Hotta, T. Susaki, and H. Y. Hwang, Phys. Rev. Lett. 99, 236805 (2007)] in mind, we have studied the epitaxial strain effects on the electronic structure of Mott insulator LaVO_3. The present work is based on the calculations using density-functional theory supplemented by adding local Coulomb repulsion U for V d orbitals. The range of strain studied here extends from c/a=0.98 (bulk LaVO_3 case) to c/a=1.107 (LaAlO_3 substrate case). In this range of the strain, we have found the following three different antiferromagnetic spin-ordering (SO) phases. For 0.98<c/a<1.005, the combination of C-type SO and G-type orbital ordering (OO) is the most stable. The bulk LaVO_3 belongs to this range. For 1.005<c/a< 1.095, the ground state has A-type SO and G-type OO. LaVO_3 epitaxially grown on SrTiO_3 is in this range. When c/a>1.095, G-type SO with ferromagnetic OO becomes the ground state. This range includes the case of LaAlO_3 substrate. The implications of these results with regard to the experimental data for thin films of LaVO_3 on SrTiO_3 and LaAlO_3 substrates will be described. Detailed discussion is given on the mechanisms of stabilizing particular combination of SO and OO in each of three phases.
- 2010-09-07
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