From Two-, One-, to Zero-Dimensional Vacancies: A Densification Pattern for a Typcial Transition-Metal Dichalcogenide of TiSe2,The Journal of Physical Chemistry Letters

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From Two-, One-, to Zero-Dimensional Vacancies: A Densification Pattern for a Typcial Transition-Metal Dichalcogenide of TiSe2
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2021-09-23 , DOI: 10.1021/acs.jpclett.1c02308
Kai Hu ₁ , Li-Min Guan ₁ , Dong Han ₂ , Fuyang Liu ₃ , Sheng-Yi Xie ₁

Affiliation

In the areas of condensed matter physics, geoscience, material science, and inorganic chemistry, how the crystal structures evolve under an external field such as high-pressure is a fundamental question. By taking TiSe₂ as the case, we investigate the phase transformations of the layered transition-metal dichalcogenides (TMDs) under high-pressure. The ambient 6-fold P-3m1 TiSe₂ undergoes a transformation into the monoclinic 8-fold coordinated C2/m phase at 15 GPa and then into the hexagonal 9-fold Fe₂P-type structure at 34 GPa. The above phase transitions can be unitedly described as the evolution of the vacancies: from a layered structure with two-dimensional (2D) vacancies to the structure with one-dimensional (1D) and zero-dimensional (0D) vacancies. The proposed densification model of TiSe₂ reveals the processes how the symmetry breaking phase of spatial chemical bonding restores the symmetry under the isotropic external pressure.

中文翻译：

从二维、一维到零维空位：TiSe2 典型过渡金属二硫属化物的致密化模式

在凝聚态物理、地球科学、材料科学和无机化学等领域，晶体结构在高压等外场作用下如何演化是一个基本问题。以 TiSe ₂为例，我们研究了层状过渡金属二硫属元素化物 (TMD) 在高压下的相变。环境中的 6 倍P -3 m 1 TiSe ₂在 15 GPa 下转变为单斜 8 倍配位C 2/ m相，然后转变为六角形 9 倍 Fe ₂34 GPa 时的 P 型结构。上述相变可以统一描述为空位的演化：从具有二维（2D）空位的层状结构到具有一维（1D）和零维（0D）空位的结构。所提出的TiSe ₂致密化模型揭示了空间化学键的对称破坏相如何在各向同性外部压力下恢复对称性的过程。

更新日期：2021-10-07

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