Stability and electronic structure studies of LaAlO_3/SrTiO_3 (110) heterostructures |
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| Affiliation: | a School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;b College of Science and Technology, Shandong University of Traditional Chinese Medicine, Jinan 250355, China |
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| Abstract: | The first-principles calculations are employed to investigate the stability, magnetic, and electrical properties of the oxide heterostructure of LaAlO3/SrTiO3 (110). By comparing their interface energies, it is obtained that the buckled interface is more stable than the abrupt interface. This result is consistent with experimental observation. At the interface of LaAlO3/SrTiO3 (110) heterostructure, the Ti-O octahedron distortions cause the Ti tm 2g orbitals to split into the two-fold degenerate dxz/dyz and nondegenerate dxy orbitals. The former has higher energy than the latter. The partly filled two-fold degenerate t2g orbitals are the origin of two-dimensional electron gas, which is confined at the interface. Lattice mismatch between LaAlO3 and SrTiO3 leads to ferroelectric-like lattice distortions at the interface, and this is the origin of spin-splitting of Ti 3d electrons. Hence the magnetism appears at the interface of LaAlO3/SrTiO3 (110). |
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| Keywords: | two-dimensional electron gas LaAlO/SrTiO() interface magnetic interface |
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