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Structure, strain, and the ground state of the LaTiO_3/LaAlO_3 superlattice

机译:LaTiO_3 / LaAlO_3超晶格的结构,应变和基态

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摘要

The first-principles density functional theory calculations have been performed to understand LaTiO_3/LaAlO_3 superlattice. By taking into account of the structural distortions, U dependence, and the exchange correlation functional dependence, we show that the ferromagnetic spin and antiferro-orbital ordering is stabilized in the wide range of strains, which is notably different from the previous reports on the titanate systems. The ground-state spin and orbital configurations critically depend on the structural properties. Our results suggest a possible strain control of the magnetic property in transition-metal oxide heterostructures.
机译:进行了第一性原理密度泛函理论计算以了解LaTiO_3 / LaAlO_3超晶格。通过考虑结构畸变,U依赖关系和交换相关函数的依赖关系,我们表明铁磁自旋和反铁轨道有序在各种应变中都稳定,这与先前关于钛酸酯的报道有显着差异系统。基态自旋和轨道构型主要取决于结构特性。我们的结果表明可能对过渡金属氧化物异质结构的磁性进行应变控制。

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