| 引用本文格式: Chen Shi-Min,Shang Chen-Hao,Geng Zhi-Xiang,Liu Chun-Sheng. Performance study of nickel dichloride tetrathiourea under high pressure [J]. J. At. Mol. Phys., 2026, 43: 034001 (in Chinese) [陈士敏,商陈浩,耿志翔,刘春生. 四硫脲二氯化镍在高压下的性能研究 [J]. 原子与分子物理学报, 2026, 43(3): 034001] |
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| 四硫脲二氯化镍在高压下的性能研究 |
| Performance study of nickel dichloride tetrathiourea under high pressure |
| 摘要点击 955 全文点击 570 投稿时间：2024-11-23 修订日期：2024-12-22 |
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| DOI编号
10.19855/j.1000-0364.2026.034001 |
| 中文关键词
第一性原理 高压调控 金属相变 电子结构 光学性质 |
| 英文关键词
first principles high pressure regulation metal phase transition electronic structure optical properties |
| 基金项目
国家自然科学基金(61971229,61974068) |
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| 中文摘要
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| 基于密度泛函理论的第一性原理计算方法,我们研究了在0-60 GPa压强范围NiCl2-4SC(NH2)2的结构,电子与光学性质。晶格常数在12.5 GPa和35 GPa下出现了明显跳变,表明压强可以诱导晶体结构的变化。电子性质表明,带隙由0 GPa的1.49 eV转变为35 GPa的0 eV,表明晶体从半导体态转变为金属态,当压力继续增加时,带隙在40和50 GPa时又变为0 eV,这表明晶体在变为金属相之后结构变得不稳定,导致新的能带结构不稳定。此外,加压导致了反射谱低能峰光学活性增加,和分子内部振动模式及电子跃迁状态的改变,从而破坏分子内部之间的相互作用,并且消除了40 GPa后吸收光谱峰顶的振荡。 |
| 英文摘要
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| The structure, electronic and optical properties of NiCl2-4SC(NH2)2 in the pressure range of 0 - 60 GPa have been systematically investigated using the first principles calculation method based on density functional theory. The lattice constants exhibit a significant discontinuity at 12.5 GPa and 35 GPa, indicating that pressure can induce changes in the crystal structure. The electronic properties indicate that the band gap decreases from 1.49 eV at 0 GPa to 0 eV at 35 GPa, suggesting a transition of the crystal from a semiconductor to a metallic state. As pressure continues to increase, the band gap remains 0 eV at both 40 and 50 GPa, indicating that the crystal structure becomes unstable after transitioning to the metallic phase, leading to an unstable new band structure. Additionally, applying pressure leads to an increased optical activity of the low-energy peak in thereflectance spectrum, as well as changes in the molecular internal vibration modes and electronic transition states. This disrupts the internal interactions within the molecule and eliminates the oscillations at the absorption peak after 40 GPa. |
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