arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 1402.0895cond-mat.mtrl-sci
收藏

极性-非极性氧化物界面电导和磁性的极性诱导缺陷机制

A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces

Liping Yu, Alex Zunger

摘要:

导电二维电子气(2DEG)和磁性的绝缘氧化物之间的界面,如极性的LaAlO 3和非极性的SrTiO 3的例子之间的发现提出了实现在组件材料中不存在的界面功能的前景。然而,这种新兴现象的微观起源仍然不清楚,对改进功能的设计构成了障碍。使用第一性原理缺陷计算,我们揭示了一个统一的极性诱导缺陷机制的导电性和磁性在极性-非极性界面的绝缘氧化物。我们证明了跨界面的极性不连续性触发了某些缺陷的自发形成,这些缺陷反过来又抵消了由极性不连续性引起的极性场。结果表明,2DEG起源于自发形成的表面施主缺陷(氧空位),但2DEG的密度由界面反位受主缺陷(Al-on-Ti)控制。发现界面磁性起源于界面附近的LaAlO 3侧内的未电离的深Ti-on-Al反位施主缺陷。我们的研究结果提出了实用的设计指导方针,诱导和控制2DEG和磁性在极性-非极性氧化物界面。

英文摘要:

The discovery of conducting two-dimensional electron gas (2DEG) and magnetism at the interface between insulating nonmagnetic oxides, as exemplified by the polar LaAlO3 and nonpolar SrTiO3 has raised prospects for attaining interfacial functionalities absent in the component materials. Yet, the microscopic origin of such emergent phenomena remains unclear, posing obstacles to design of improved functionalities. Using first principles defect calculations, we reveal a unifying polarity-induced defect mechanism for both conductivity and magnetism at polar-nonpolar interfaces of nonmagnetic insulating oxides. We demonstrate that the polar-discontinuity across the interface triggers thermodynamically the spontaneous formation of certain defects that in turn cancel the polar field induced by the polar discontinuity. It turns out that the 2DEG originates from those spontaneously formed surface donor defects (oxygen vacancy), but the density of 2DEG is controlled by the interfacial anti-site acceptor defects (Al-on-Ti). The interface magnetism is found to originate from the un-ionized deep Ti-on-Al anti-site donor defects within the LaAlO3 side near the interface. Our results suggest practical design guidelines for inducing and controlling both 2DEG and magnetism at polar-nonpolar oxide interfaces.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

↑