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arXiv 1005.0886cond-mat.str-el
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应变对VO_2电子结构的影响

Effects of strain on the electronic structure of VO_2

Bence Lazarovits, Kyoo Kim, Kristjan Haule, Gabriel Kotliar

摘要:

本文采用基于下折紧束缚模型的团簇DMFT(CTQMC)方法研究了VO_2在低温(M_1)和高温(金红石)相的电子结构。受最近通过在不同取向的不同支撑表面上沉积薄膜来调节VO_2的物理性质的努力的启发,我们对两个相的不同几何形状进行了计算。为了研究不同生长几何形状的影响,我们在模拟真实情况的三维几何不变系统中沿金红石c轴对晶格参数进行了收缩和膨胀。我们的主要重点是确定的机制,形成的差距表征M_1相和它的应变依赖性。我们发现,带宽的增加与压缩沿轴对应的金红石c-轴是更重要的比Peierls键-反键分裂。

英文摘要:

We present cluster-DMFT (CTQMC) calculations based on a downfolded tight-binding model in order to study the electronic structure of vanadium dioxide (VO_2) both in the low-temperature (M_1) and high-temperature (rutile) phases. Motivated by the recent efforts directed towards tuning the physical properties of VO_2 by depositing films on different supporting surfaces of different orientations we performed calculations for different geometries for both phases. In order to investigate the effects of the different growing geometries we applied both contraction and expansion for the lattice parameter along the rutile c-axis in the 3-dimensional translationally invariant systems miming the real situation. Our main focus is to identify the mechanisms governing the formation of the gap characterizing the M_1 phase and its dependence on strain. We found that the increase of the band-width with compression along the axis corresponding to the rutile c-axis is more important than the Peierls bonding-antibonding splitting.

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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