Experimental and theoretical study of structural properties and phase transitions in YAsO4 and YCrO4

Abstract

We have performed experimental and theoretical studies of the structural stability of YAsO4 and YCrO4 at high pressures. X-ray diffraction experiments together with ab initio total-energy and lattice-dynamics calculations have allowed us to completely characterize a pressure-induced structural phase transition from the zircon to the scheelite structure in both compounds. Furthermore, total-energy calculations have been performed to check the relative stabilities of different candidate structures at different pressures and allow us to propose for YAsO4 the zircon \rightarrow scheelite \rightarrow SrUO4-type sequence of structures. In this sequence, sixfold arsenic coordination is attained for the SrUO4-type structure above 32 GPa. The whole sequence of transitions is discussed in comparison with YVO4, YPO4, YNbO4, YMoO4, and YTaO4. Also a comparative discussion of lattice-dynamics properties is presented. The band-gap for YAsO4 and YCrO4 and band structure for YAsO4 are also reported. Finally, the room-temperature equation of state of different compounds is also obtained.

45 pages, 12 figures, 6 tables, 62 references

References in corpus (5)

• Pressure effects on the structural and electronic properties of ABX4 scintillating crystals
• Optical absorption of divalent metal tungstates: Correlation between the band-gap energy and the cation ionic radius
• High-pressure x-ray diffraction study of SrMoO4 and pressure-induced structural changes
• High-pressure structural phase transitions in CuWO4
• Experimental and theoretical investigations on ThGeO4 at high pressure

Cited by in corpus (12)

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• In situ high-pressure synchrotron x-ray diffraction study of CeVO4 and TbVO4 up to 50 GPa
• Tuning the band gap of PbCrO4 through high-pressure: Evidence of wide-to-narrow semiconductor transitions
• Effects of high-pressure on the structural, vibrational, and electronic properties of monazite-type PbCrO4
• High-pressure structural behaviour of HoVO4: Combined XRD experiments and ab initio calculations
• High pressure crystal structures of orthovanadates and their properties
• Pressure-induced phase transformation in zircon-type orthovanadate SmVO4 from experiment and theory
• Pressure-induced phase transitions in AgClO4
• Importance of tetrahedral coordination for high-valent transition metal oxides: YCrO${}_4$ as a model system
• A novel approach to quantify the structural distortions of U/Th snub-disphenoids and their role in zircon to reidite type phase transitions of uranothorite