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Lattice dynamics of YVO_4 at high pressures

机译:高压下YVO_4的晶格动力学

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We report an experimental and theoretical lattice-dynamics study of yttrium orthovanadate (YVO_4) up to 33 GPa together with a theoretical study of its structural stability under pressure. Raman-active modes of the zircon phase are observed up to 7.5 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected, and Raman-active modes in the scheelite structure are observed up to 20 GPa, where a reversible second-order phase transition occurs. Our ab initio total-energy calculations support that the second-order phase transition in YVO_4 is from the scheelite to the monoclinic M-fergusonite structure. The M-fergusonite structure remains up to 33 GPa and on pressure release the sample reverts back to the metastable scheelite phase. Raman- and IR-mode symmetries, frequencies, and pressure coefficients in the zircon, scheelite, and M-fergusonite phases are discussed.
机译:我们报告了高达33 GPa的原钒酸钇(YVO_4)的实验和理论晶格动力学研究,以及在压力下其结构稳定性的理论研究。在最高7.5 GPa时观察到锆石相的拉曼活性模式,其中检测到不可逆的锆石到白钨矿相变的发生,在最高20 GPa时观察到白钨矿结构中的拉曼活性模式可逆。发生二阶相变。我们的从头算起的总能量计算支持YVO_4中的二阶相变是从白钨矿到单斜M-硅铁矿结构。 M-铁皂石结构保持高达33 GPa的压力,在释放压力后,样品恢复为亚稳态白钨矿相。讨论了锆石,白钨矿和M-铁皂石相中的拉曼和红外模式对称性,频率和压力系数。

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