Vanadium dioxide: a Peierls-Mott insulator stable against disorder.
Vanadium dioxide: a Peierls-Mott insulator stable against disorder.
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DOI：
10.1103/physrevlett.108.256402
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发表时间：
2012-02
影响因子：
8.6
通讯作者：
C. Weber;D. O'Regan;N. Hine;M. Payne;G. Kotliar;P. Littlewood
中科院分区：
文献类型：
--
作者：
C. Weber;D. O'Regan;N. Hine;M. Payne;G. Kotliar;P. Littlewood
二氧化钒在340 K时发生一阶金属绝缘体转变。在这封信中，我们开发并实施了最先进的线性标度密度泛函理论计算，并使用非局部动态平均场理论进行了改进。我们发现了一个复杂的机制，一个佩尔斯辅助轨道选择莫特不稳定性，这是负责绝缘M(1)相，并进一步生存在中等程度的无序。
Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this Letter, we develop and carry out state-of-the-art linear scaling density-functional theory calculations refined with nonlocal dynamical mean-field theory. We identify a complex mechanism, a Peierls-assisted orbital selection Mott instability, which is responsible for the insulating M(1) phase, and which furthermore survives a moderate degree of disorder.