The electronic structure of zircon-type orthovanadates: Effects of high-pressure and cation substitution

Abstract

The electronic structure of four ternary-metal oxides containing isolated vanadate ions is studied. Zircon-type YVO4, YbVO4, LuVO4, and NdVO4 are investigated by high-pressure optical-absorption measurements up to 20 GPa. First-principles calculations based on density-functional theory were also performed to analyze the electronic band structure as a function of pressure. The electronic structure near the Fermi level originates largely from molecular orbitals of the vanadate ion, but cation substitution influence these electronic states. The studied ortovanadates, with the exception of NdVO4, undergo a zircon-scheelite structural phase transition that causes a collapse of the band-gap energy. The pressure coefficient dEg/dP show positive values for the zircon phase and negative values for the scheelite phase. NdVO4 undergoes a zircon-monazite-scheelite structural sequence with two associated band-gap collapses.

35 pages, 11 figures, 2 Tables, 52 references

References in corpus (9)

• 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
• Zircon to monazite phase transition in CeVO4
• In situ high-pressure synchrotron x-ray diffraction study of CeVO4 and TbVO4 up to 50 GPa
• Effects of high pressure on the optical absorption spectrum of scintillating PbWO4 crystals
• Landau theory applied to phase transitions in calcium orthotungstate and isostructural compounds
• High-pressure effects on the optical-absorption edge of CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels
• Experimental and theoretical study of structural properties and phase transitions in YAsO4 and YCrO4
• Experimental and theoretical investigations on ThGeO4 at high pressure

Cited by in corpus (26)

• Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates
• Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study
• Accurate Determination of the Band-Gap Energy of the Rare-Earth Niobate Series
• Effects of high-pressure on the structural, vibrational, and electronic properties of monazite-type PbCrO4
• Exploring the high-pressure behavior of the three known polymorphs of BiPO4: Discovery of a new polymorph
• High-pressure structural behaviour of HoVO4: Combined XRD experiments and ab initio calculations
• Pressure-induced phase transition and bandgap collapse in the wide-bandgap semiconductor InTaO4
• Phase stability of lanthanum orthovanadate at high-pressure
• High-pressure powder x-ray diffraction study of EuVO4
• High pressure crystal structures of orthovanadates and their properties
• Monazite-type SrCrO4 under compression
• p-Type Zinc Oxide Spinels: Application to Transparent Conductors and Spintronics
• Optical and structural study of the pressure-induced phase transition of CdWO${}_4$
• First-Principles Study of InVO4 under Pressure: Phase Transitions from CrVO4- to AgMnO4-Type Structure
• New Pressure-Induced Polymorphic Transitions of Anhydrous Magnesium Sulfate
• The high-pressure behavior of CaMoO4
• High pressure structural, electronic, and optical properties of polymorphic InVO4 phases
• High-pressure characterization of multifunctional CrVO4
• Effect of spin-orbit coupling on magnetic and orbital order in MgV${}_2$O${}_4$
• Pressure-induced hypercoordination of iodine and dimerization of I2O6H in strontium di-iodate hydrogen-iodate (Sr(IO3)2HIO3)
• PrVO${}_4$ under High Pressure: Effects on Structural, Optical and Electrical Properties
• Structural phase transition and its consequences on optical behavior of LaV${}_{1-x}$Nb${}_x$O${}_4$
• High-Pressure Phase Diagram of NdFeAsO${}_{0.9}$F${}_{0.1}$: Disappearance of superconductivity on the verge of ferromagnetism from nd moments
• Pressure-induced phase transitions and electronic properties Cd2V2O7
• Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO${}_4$
• High-pressure single-crystal X-ray diffraction study of ErVO4