The first-principles calculations are employed to investigate the electrical properties of polar MgO/BaTiO3（110）interfaces. Both n-type and p-type polar interfaces show a two-dimensional metallic behavior. For the n...The first-principles calculations are employed to investigate the electrical properties of polar MgO/BaTiO3（110）interfaces. Both n-type and p-type polar interfaces show a two-dimensional metallic behavior. For the n-type polar interface,the interface Ti3d electrons are the origin of the metallic and magnetic properties. Varying the thickness of Ba TiO3 may induce an insulator–metal transition, and the critical thickness is 4 unit cells. For the p-type polar interface, holes preferentially occupy the interface O 2p y state, resulting in a conducting interface. The unbalance of the spin splitting of the O 2p states in the interface Mg O layer leads to a magnetic moment of about 0.25μB per O atom at the interface.These results further demonstrate that other polar interfaces, besides LaAlO3/SrTiO3, can show a two-dimensional metallic behavior. It is helpful to fully understand the role of polar discontinuity on the properties of the interface, which widens the field of polar-nonpolar interfaces.展开更多
The first-principles calculations are employed to investigate the stability, magnetic, and electrical properties of the oxide heterostructure of LaAIO3/SrTiO3 （110）. By comparing their interface energies, it is obta...The first-principles calculations are employed to investigate the stability, magnetic, and electrical properties of the oxide heterostructure of LaAIO3/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 LaAIO3/SrTiO3 （110） heterostructure, the Ti-O octahedron distortions cause the Ti tzg 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 LaA103 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 LaAIO3/SrTiO3 （110）.展开更多
基金supported by the National Basic Research Program of China(Grant No.2013CB632506)the National Natural Science Foundation of China(Grant Nos.11374186,51231007,51202132,and 51102153)the Independent Innovation Foundation of Shandong University,China(Grant No.2012TS027)
文摘The first-principles calculations are employed to investigate the electrical properties of polar MgO/BaTiO3（110）interfaces. Both n-type and p-type polar interfaces show a two-dimensional metallic behavior. For the n-type polar interface,the interface Ti3d electrons are the origin of the metallic and magnetic properties. Varying the thickness of Ba TiO3 may induce an insulator–metal transition, and the critical thickness is 4 unit cells. For the p-type polar interface, holes preferentially occupy the interface O 2p y state, resulting in a conducting interface. The unbalance of the spin splitting of the O 2p states in the interface Mg O layer leads to a magnetic moment of about 0.25μB per O atom at the interface.These results further demonstrate that other polar interfaces, besides LaAlO3/SrTiO3, can show a two-dimensional metallic behavior. It is helpful to fully understand the role of polar discontinuity on the properties of the interface, which widens the field of polar-nonpolar interfaces.
基金Project supported by the National Basis Research Program of China(Grant No.2013CB632506)the National Natural Science Foundation of China(Grant Nos.11374186,51231007,and 51202132)the Independent Innovation Foundation of Shandong University,China(Grant No.2012TS027)
文摘The first-principles calculations are employed to investigate the stability, magnetic, and electrical properties of the oxide heterostructure of LaAIO3/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 LaAIO3/SrTiO3 （110） heterostructure, the Ti-O octahedron distortions cause the Ti tzg 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 LaA103 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 LaAIO3/SrTiO3 （110）.
