Electronic structure of sulfur under high pressure
Electronic structure of sulfur under high pressure
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高压下硫的电子结构
DOI：
10.1088/1742-6596/121/1/012008
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
A. Nishikawa
中科院分区：
文献类型：
--
作者：
A. Nishikawa
我们用全势能线性化APW(FP-LAPW)方法计算了硫的高压相的能带结构和总能量，研究了结构的稳定性。具有螺旋链结构的四方S-II相是窄能隙半导体，而无公度调制的单斜S-II相是金属相，在态密度的费米能级附近产生较大的凹陷，有助于降低能带结构能量。
We have calculated the bandstructures and the total energies of the high-pressure phases of sulfur by means of the full potential linearized APW (FP-LAPW) method to investigate the structural stability. The tetragonal sulfur-II phase with spiral chain structure is a semiconductor with narrow energy gap, whereas the monoclinic sulfur-III with incommensurate modulation is metallic and the modulation yields a large dip near the Fermi-level of the density of states and contributes to the lowering of the bandstructure energy.