Nature of the metal-insulator transition in Nb O 2
Nature of the metal-insulator transition in Nb O 2
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DOI：
10.1103/physrevb.91.094305
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发表时间：
2015-03
影响因子：
3.7
通讯作者：
A. O’Hara;A. Demkov
中科院分区：
文献类型：
--
作者：
A. O’Hara;A. Demkov
本文采用密度泛函理论中的固体轻推弹性带方法的过渡态理论，研究了$Nb {O} 2}$的结构相变和金属-绝缘体相变.与以前的实验工作一致，我们证明，铌二聚主要是由软模式在P点的金红石布里渊区。根据我们的研究结果，它似乎是金属到绝缘体的转变在$\mathrm{Nb}{\mathrm{O}}_{2}$驱动的Peierls型的二级结构转变。
We report a theoretical study of the structural phase transition and associated metal-to-insulator transition in $\mathrm{Nb}{\mathrm{O}}_{2}$ within density functional theory using the transition state theory as formulated in the generalized solid-state nudged elastic band method. Consistent with prior experimental work, we demonstrate that niobium dimerization is primarily driven by soft modes at the P point of the rutile Brillouin zone. In light of our results, it appears that the metal-to-insulator transition in $\mathrm{Nb}{\mathrm{O}}_{2}$ is driven by a second-order structural transition of the Peierls type.