摘要
As a fundamental thermodynamic variable, pressure can alter the bonding patterns and drive phase transitions leading to the creation of new high-pressure phases with exotic properties that are inaccessible at ambient pressure. Using the swarm intelligence structural prediction method, the phase transition of TiF_(3), from R-3c to the Pnma phase, was predicted at high pressure, accompanied by the destruction of TiF_6 octahedra and formation of TiF_8 square antiprismatic units. The Pnma phase of TiF_(3), formed using the laser-heated diamond-anvil-cell technique was confirmed via high-pressure x-ray diffraction experiments. Furthermore, the in situ electrical measurements indicate that the newly found Pnma phase has a semiconducting character, which is also consistent with the electronic band structure calculations. Finally, it was shown that this pressure-induced phase transition is a general phenomenon in ScF_(3), VF_(3), CrF_(3), and MnF_(3), offering valuable insights into the high-pressure phases of transition metal trifluorides.
作者
刘鹏
徐美玲
吕健
高朋越
黄呈熙
李印威
王建云
王彦超
周密
Peng Liu;Meiling Xu;Jian Lv;Pengyue Gao;Chengxi Huang;Yinwei Li;Jianyun Wang;Yanchao Wang;Mi Zhou(State Key Laboratory of Superhard Materials&International Center for Computational Method and Software,College of Physics,Jilin University,Changchun 130012,China;Laboratory of Quantum Functional Materials Design and Application,School of Physics and Electronic Engineering,Jiangsu Normal University,Xuzhou 221116,China;MIIT Key Laboratory of Semiconductor Microstructure and Quantum Sensing,Nanjing University of Science and Technology,Nanjing 210094,China)
基金
Project supported by the National Natural Science Foundation of China (Grant Nos. 12034009, 91961204, and 11974134)。