结构相稳定中电子应力和机械应力的等效性：以Si（111）衬底上的铟丝为例
Equivalence of Electronic and Mechanical Stresses in Structural Phase Stabilization: A Case Study of Indium Wires on Si(111)
摘要：
最近有人提出，材料的应力状态也可以通过电子或空穴掺杂来改变，这一概念称为电子应力（ES），其不同于由于晶格收缩或膨胀而引起的传统机械应力（MS）。在这里，我们证明了ES和MS在结构稳定性方面的等效性，使用Si（111）上的In线作为原型示例。我们系统的密度泛函理论计算表明，首先，对于相同程度的载流子掺杂到In线中，高温金属4x1结构的ES仅轻微压缩，而低温绝缘8x2结构的ES大得多并且高度各向异性。因此，两相之间的固有能量差朝向电子相分离的基态显著减小。我们的计算进一步定量地表明，这种有趣的相位可调谐性可以通过晶格收缩诱导MS在没有电荷掺杂的情况下等效地实现。我们还通过详细的扫描隧道显微镜实验验证了等价性。目前的研究结果有重要的意义，在理解的基本驱动力参与各种相变的简单和复杂系统一样。
英文摘要：
It was recently proposed that the stress state of a material can also be altered via electron or hole doping, a concept termed electronic stress (ES), which is different from the traditional mechanical stress (MS) due to lattice contraction or expansion. Here we demonstrate the equivalence of ES and MS in structural stabilization, using In wires on Si(111) as a prototypical example. Our systematic density-functional theory calculations reveal that, first, for the same degrees of carrier doping into the In wires, the ES of the high-temperature metallic 4x1 structure is only slightly compressive, while that of the low-temperature insulating 8x2 structure is much larger and highly anisotropic. As a consequence, the intrinsic energy difference between the two phases is significantly reduced towards electronically phase-separated ground states. Our calculations further demonstrate quantitatively that such intriguing phase tunabilities can be achieved equivalently via lattice-contraction induced MS in the absence of charge doping. We also validate the equivalence through our detailed scanning tunneling microscopy experiments. The present findings have important implications in understanding the underlying driving forces involved in various phase transitions of simple and complex systems alike.
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