Errandonea D, Gomis O, Rodríguez-Hernández P, Muñoz A, Ruiz-Fuertes J, Gupta M, Achary S N, Hirsch A, Manjon F J, Peters L, Roth G, Tyagi A K, Bettinelli M
Departamento de Física Aplicada-ICMUV, MALTA Consolider Team, Universitat de València, Edificio de Investigación, C/Dr. Moliner 50, Burjassot, 46100 Valencia, Spain.
J Phys Condens Matter. 2018 Feb 14;30(6):065401. doi: 10.1088/1361-648X/aaa20d.
Monazite-type BiPO, LaPO, CePO, and PrPO have been studied under high pressure by ab initio simulations and Raman spectroscopy measurements in the pressure range of stability of the monazite structure. A good agreement between experimental and theoretical Raman-active mode frequencies and pressure coefficients has been found which has allowed us to discuss the nature of the Raman-active modes. Besides, calculations have provided us with information on how the crystal structure is modified by pressure. This information has allowed us to determine the equation of state and the isothermal compressibility tensor of the four studied compounds. In addition, the information obtained on the polyhedral compressibility has been used to explain the anisotropic axial compressibility and the bulk compressibility of monazite phosphates. Finally, we have carried out a systematic discussion on the high-pressure behavior of the four studied phosphates in comparison to results of previous studies.
独居石型磷酸铋（BiPO）、磷酸镧（LaPO）、磷酸铈（CePO）和磷酸镨（PrPO）已在高压下通过从头算模拟和拉曼光谱测量进行了研究，研究压力范围为独居石结构的稳定压力范围。实验和理论拉曼活性模式频率及压力系数之间取得了良好的一致性，这使我们能够讨论拉曼活性模式的性质。此外，计算为我们提供了关于晶体结构如何随压力变化的信息。这些信息使我们能够确定四种研究化合物的状态方程和等温压缩率张量。此外，获得的关于多面体压缩性的信息已被用于解释独居石磷酸盐的各向异性轴向压缩性和体压缩性。最后，我们对四种研究磷酸盐的高压行为与先前研究结果进行了系统讨论。
