Structure determination of the high-pressure phase of CdSe

Structure determination of the high-pressure phase of CdSe
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CdSe 高压相的结构测定

DOI:
10.1063/1.4882298
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发表时间:
2014-06
影响因子:
3.2
通讯作者:
Jing Liu
Jing Liu
中科院分区:
物理与天体物理3区
文献类型:
--
作者:
Gong Li;Jian Xu;Xiaodong Li;Jing Liu

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用同步辐射X射线衍射研究了CdSe在60GPa压力下的结构相变序列。已经观察到从纤锌矿型(B4)到NaCl型(B1)结构的相变,随后在27 GPa下另一个相变到正交结构,与以前的报道一致。我们发现,这种高压正交相具有Pnma对称性,而不是如前所述的CMCM对称结构。从我们的观察,新的反射和反射分裂的出现,随着压力的增加,是由于原子在晶格中的相对位置的变化和晶格参数的压缩比的Pnma结构的差异,我们没有发现证据的第三个相变以前报道。密度泛函理论计算进一步证实了CdSe的压致相变。
Structural phase transition sequence of CdSe has been investigated at pressures up to 60 GPa under quasi-hydrostatic conditions using synchrotron X-ray diffraction. A phase transition from the wurtzite type (B4) to the NaCl-type (B1) structure has been observed, followed by another phase transition to an orthorhombic structure at 27 GPa, in agreement with previous reports. We show that this high-pressure orthorhombic phase has a Pnma symmetry rather than being a Cmcm-symmetric structure as previously suggested. From our observations, the appearance of the new reflections and reflection splitting with increasing pressure is due to the change of atomic relative positions in crystal lattice and the difference in the compression ratio of lattice parameters for the Pnma structure, and we find no evidence for the third phase transition reported previously. The pressure-induced phase transition of CdSe has been further confirmed by the density-functional theory calculations.
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