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arXiv 1507.02116cond-mat.str-el
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原型V $_2$ O $_3$中Mott-Hubbard转变的表面效应

Surface effects on the Mott-Hubbard transition in archetypal V$_2$O$_3$

G. Lantz, M. Hajlaoui, E. Papalazarou, V. L. R. Jacques, A. Mazzotti, M. Marsi, S. Lupi, M. Amati, L. Gregoratti, L. Si, Z. Zhong, K. Held

摘要:

我们提出了一个实验和理论研究探索模型Mott-Hubbard化合物Cr掺杂V $_2$ O $_3$的金属-绝缘体转变的演变的表面效应。我们发现一个微观域的形成,这显然是由表面晶体取向的影响。使用扫描光电子显微镜和X射线衍射,我们发现,表面缺陷作为形核中心的域的形成在温度诱导的同构转变,有利于形成微观金属区域。一个密度泛函理论加上动力学平均场论研究不同的表面终端表明,表面重建与过量的钒基阳离子导致掺杂,因此更多的金属表面状态,解释我们的实验观察。

英文摘要:

We present an experimental and theoretical study exploring surface effects on the evolution of the metal-insulator transition in the model Mott-Hubbard compound Cr-doped V$_2$O$_3$. We find a microscopic domain formation that is clearly affected by the surface crystallographic orientation. Using scanning photoelectron microscopy and X-ray diffraction, we find that surface defects act as nucleation centers for the formation of domains at the temperature-induced isostructural transition and favor the formation of microscopic metallic regions. A density functional theory plus dynamical mean field theory study of different surface terminations shows that the surface reconstruction with excess vanadyl cations leads to doped, and hence more metallic surface states, explaining our experimental observations.

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。

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