Evolution of the CDW gap in Valence Skipper RbTlX3 (X=F,Cl,Br): A first-principle study
Evolution of the CDW gap in Valence Skipper RbTlX3 (X=F,Cl,Br): A first-principle study
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DOI：
10.1088/1742-6596/871/1/012030
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发表时间：
2017-07
期刊：
影响因子：
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通讯作者：
I. Hase;T. Yanagisawa;K. Kawashima
中科院分区：
文献类型：
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作者：
I. Hase;T. Yanagisawa;K. Kawashima
本文从第一性原理出发，研究了跳价化合物RbTlX 3（X=F，Cl，Br）的电子结构.结合结构优化，我们证实了这三种化合物都形成了电荷密度波（CDW），且两个不同位置的Tl原子分别以Tl 1+和Tl 3+的价态存在。我们研究了作为体积和原子位置的函数的CDW间隙的演化，并发现该CDW间隙可以通过施加压力而被塌陷，对于RbTlBr 3只有几个GPa。在这种金属相的大的电荷波动和大的电子-声子相互作用的预期。
In the present study we investigated the electronic structure of the valence skipping compound RbTlX3 (X=F,Cl,Br) from first principles. Combined with structural optimization, we confirmed that the charge-density-wave (CDW) is formed in all of these three compounds, and the Tl atoms in two different sites take the valence Tl1+ and Tl3+. We investigated the evolution of the CDW gap as a function of the volume and the atomic position, and found that this CDW gap can be collapsed by applying pressure with only few GPa for RbTlBr3. In this metallic phase a large charge-fluctuation and a large electron-phonon interaction is expected.