HgSe晶体结构相变：低温高压拉曼光谱研究

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-06-24 DOI:10.1016/j.jpcs.2025.112977

N. Kumar , Swayam Kesari , S.N. Krylova , Rekha Rao , N.V. Surovtsev , D.V. Ishchenko , S.V. Pryanichnikov , T.E. Govorkova , S.B. Bobin , A.T. Lonchakov , V.A. Golyashov , O.E. Tereshchenko

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引用次数: 0

摘要

在常温和常压下，拉曼光谱显示出HgSe的A1， E和T2模式，表明闪锌矿（zb）和朱砂（cin）相共存。随着温度的升高，观察到A1和E拉曼模式的蓝移，这可以用晶格常数的降低来解释。拉曼光谱的实验结果与DFT计算结果一致，均预测了在1.5 ~ 1.8 GPa的中等压力下向cin相转变，并且在16 GPa以上的压力下观察到完全没有拉曼模式，证实了向NaCl结构的转变。用模的振动对称性、非调和效应和极化率变化的特征向量解释了与压力相关的频移、线宽和拉曼强度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Structural phase transition in crystalline HgSe: Low-temperature and high-pressure Raman spectroscopic investigation

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Structural phase transition in crystalline HgSe: Low-temperature and high-pressure Raman spectroscopic investigation

At ambient pressure and temperature, Raman spectroscopy showed A₁, E and T₂ modes in HgSe which suggested coexistence of zinc blende (zb) and cinnabar (cin) phase. A blue shift of A₁ and E Raman modes was observed with increasing temperature, which was explained by the reduction of lattice constant. Experimental results of Raman spectroscopy were consistent with the DFT calculation, both predicted transition to cin phase at moderate pressure of 1.5–1.8 GPa, and a complete absence of the Raman modes was observed above pressure of 16 GPa, confirming the transformation to the NaCl structure. The pressure-dependent frequency shift, linewidth and Raman intensity was explained by eigenvectors of vibrational symmetry of the modes, anharmonic effect and changes in polarizability.

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.