论文标题

WO $ _3 $中双边界的理论研究:结构,属性和对超导的影响

Theoretical investigation of twin boundaries in WO$_3$: Structure, properties and implications for superconductivity

论文作者

Mascello, Noé, Spaldin, Nicola A., Narayan, Awadhesh, Meier, Quintin N.

论文摘要

我们介绍了三氧化钨中铁弹性域壁的结构和功能的理论研究,$ _3 $。 WO $ _3 $具有丰富的结构相图,其稳定性和特性各种阶段都受温度和电子掺杂的强烈影响。超导性的存在特别令人感兴趣,到目前为止,根本的机制尚不清楚。此外,结构域壁上增强超导性的报道特别有趣。专门针对正交$β$相位,我们计算有和没有电子掺杂的域壁的结构和特性。我们使用两种理论方法:Landau-Ginzburg理论,其自由能是根据对称性考虑和从我们的第一原理密度功能计算中提取的参数以及使用大型,启用GPU的密度功能理论的直接计算的。我们发现,$β$ - 相域壁的结构类似于散装四方$α_1$相位的结构,并且电子电荷倾向于在墙壁上积聚。在这一发现的激励下,我们在Bardeen-Cooper-Schrieffer理论中对批量$α_1$结构进行电子波耦合的初始计算,并提取超导临界温度$ t_c $。我们的结果提供了对实验观察到的与电子电荷载体浓度降低TC的异常趋势的见解。

We present a theoretical study of the structure and functionality of ferroelastic domain walls in tungsten trioxide, WO$_3$. WO$_3$ has a rich structural phase diagram, with the stability and properties of the various structural phases strongly affected both by temperature and by electron doping. The existence of superconductivity is of particular interest, with the underlying mechanism as of now not well understood. In addition, reports of enhanced superconductivity at structural domain walls are particularly intriguing. Focusing specifically on the orthorhombic $β$ phase, we calculate the structure and properties of the domain walls both with and without electron doping. We use two theoretical approaches: Landau-Ginzburg theory, with free energies constructed from symmetry considerations and parameters extracted from our first-principles density functional calculations, and direct calculation using large-scale, GPU-enabled density functional theory. We find that the structure of the $β$-phase domain walls resembles that of the bulk tetragonal $α_1$ phase, and that the electronic charge tends to accumulate at the walls. Motivated by this finding, we perform ab initio computations of electron-phonon coupling in the bulk $α_1$ structure and extract the superconducting critical temperatures , $T_c$, within Bardeen-Cooper-Schrieffer theory. Our results provide insight into the experimentally observed unusual trend of decreasing Tc with increasing electronic charge carrier concentration.

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