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首页> 外文期刊>Physical review >Orbital-selective charge transfer at oxygen-deficient LaAlO_3/SrTiO_3(001) interfaces
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Orbital-selective charge transfer at oxygen-deficient LaAlO_3/SrTiO_3(001) interfaces

机译：缺氧LaAlO_3 / SrTiO_3（001）界面的轨道选择性电荷转移

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摘要

Density-functional theory within the local density approximation + Hubbard U approach was used to study interface electronic structures in stoichiometric and oxygen-deficient LaAlO_3/SrTiO_3 (LAO/STO) superlattices with regularly spaced n-type and p-type interfaces. Asymmetric behaviors between complementary n-type and p-type interfaces were revealed in terms of orbital-selective charge transfer. Extra electrons induced by oxygen vacancies at the p-type interface easily spread to the n-type interface and occupy the Ti 3d_(xy),orbitals, while those induced by the vacancies at the n-type interface are strictly confined and reside in Ti 3d_(x~2-y~2） and/or 3d_(3z~2-r~2) orbtials. The electronic behavior of oxygen vacancies at the LAO/STO interfaces and the possibility of distinguishing between intrinsic electronic states, which are induced by the polar catastrophe, and extrinsic states due to oxygen vacancies are discussed in detail.
机译：使用局部密度近似+ Hubbard U方法内的密度泛函理论研究化学计量比和缺氧LaAlO_3 / SrTiO_3（LAO / STO）超晶格中具有规则间隔n型和p型界面的界面电子结构。互补的n型和p型界面之间的不对称行为揭示了轨道选择性电荷转移。由p型界面处的氧空位感应出的多余电子容易扩散到n型界面并占据Ti 3d_（xy），轨道，而由n型界面处的空位感应出的那些电子被严格限制并驻留在Ti中3d_（x〜2-y〜2）和/或3d_（3z〜2-r〜2）球。LAO / STO界面上的氧空位的电子行为以及区分固有电子态的可能性通过极地灾难，以及由于氧空位引起的外在状态进行了详细讨论。

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