Strain-controlled insulator–metal transition in YTiO3/SrTiO3 superlattices: effect of interfacial reconstruction,Journal of Materials Chemistry C

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Strain-controlled insulator–metal transition in YTiO3/SrTiO3 superlattices: effect of interfacial reconstruction
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2017-09-06 00:00:00 , DOI: 10.1039/c7tc02985c
Xue-Jing Zhang _{1,

2,

3,

4,

5} , Peng Chen _{1,

2,

3,

4,

5} , Bang-Gui Liu _{1,

2,

3,

4,

5}

Affiliation

The structural, magnetic, and electronic properties of short-period STO/YTO superlattices consisting of Mott insulator YTiO₃ (YTO) and band insulator SrTiO₃ (STO) are investigated using the density-functional-theory plus U method. It is found that an insulator–metal transition occurs when a compressive strain is applied, and no transition occurs for tensile strain. Structural analyses reveal that the electronic transition accompanies a structural phase transition, restoring the inversion symmetry, and the strain compresses the interfacial oxygen octahedra of Ti and thus makes the d energy levels of the interfacial Ti atoms move upward so as to induce electron transfer to the STO layer. This mechanism is supported by the fact that a similar insulator–metal transition also occurs when the on-site U is reduced. These findings can improve our understanding of the structural and electronic properties of such oxide superlattices and heterostructures.

中文翻译：

YTiO ₃ / SrTiO ₃超晶格中应变控制的绝缘体-金属过渡：界面重构的影响

利用密度泛函理论加U方法研究了由Mott绝缘体YTiO ₃（YTO）和带状绝缘体SrTiO ₃（STO）组成的短周期STO / YTO超晶格的结构，磁性和电子性能。发现当施加压缩应变时会发生绝缘体-金属的转变，而对于拉伸应变则不会发生任何转变。结构分析表明，电子跃迁伴随着结构相变，恢复了反演对称性，应变压缩了Ti的界面氧八面体，从而使d界面Ti原子的能级向上移动，以诱导电子转移到STO层。当现场U减小时，也会发生类似的绝缘体-金属过渡这一事实，从而支持了该机制。这些发现可以增进我们对这种氧化物超晶格和异质结构的结构和电子性质的理解。

更新日期：2017-09-15

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