Journal
PHYSICAL REVIEW MATERIALS
Volume 6, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.6.075004
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Funding
- NCCR MARVEL, a National Centre of Competence in Research - Swiss National Science Foundation [182892]
- ETH Zurich
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Using density-functional theory(DFT) and its extension to DFT + U, a possible scenario for a strain-induced metal-insulator transition in SrCrO3 thin films is proposed. The emergence of a Jahn-Teller(JT) distortion is disfavored due to the energetic overlap of the d(xz)/d(yz) band with the lower-lying d(xy) band. Tensile epitaxial strain lowers the energy of the d(xy) band, which allows the material to open up a gap in the electronic band structure.
Using density-functional theory (DFT) and its extension to DFT + U, we propose a possible scenario for a strain-induced metal-insulator transition which was reported recently in thin films of SrCrO3. The metal-insulator transition involves the emergence of a Jahn-Teller (JT) distortion similar to the case of the related rare-earth vanadates, which also exhibit a nominal d(2) occupation of the transition metal cation. Our calculations indicate that, for realistic values of the Hubbard U parameter, the unstrained system exhibits a C-type antiferromagnetically ordered ground state that is already rather close to a JT instability. However, the emergence of the JT distortion is disfavored by the large energetic overlap of the d(xz)/d(yz) band with the lower-lying d(xy) band. Tensile epitaxial strain lowers the energy of the d(xy) band relative to d(xz)/d(yz) and thus brings the system closer to the nominal filling of d(xy)(1)(d(xz)d(yz))(1). The JT distortion then lifts the degeneracy between the d(xz) and d(yz) orbitals and thus allows the material to open up a gap in the electronic band structure.
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