Experimental and theoretical study of structural properties and phase transitions in YAsO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and YCrO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Errandonea, Daniel; Kumar, Ravhi S.; López-Solano, J.; Rodríguez‐Hernández, P.; Múñoz, A.; Rabie, M. G.; Puche, R. Sáez

doi:10.1103/physrevb.83.134109

Cited by 46 publications

(46 citation statements)

References 61 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Table 6: Structural details of the theoretically predicted HP phase at 70 GPa. Table 7: Lattice parameters at zero pressure, their pressure derivatives, the isothermal compressibility tensor coefficients, β ij , and their eigenvalues, λ i , and eigenvectors, ev i , for Table 7 Method c 0 (Å), dc/dP (Å·GPa -1 ) 11.822(2), -0.0427 (14) 11.7722, -0.056 (4) β 0 (°), dβ/dP (°·GPa -1 )…”

Section: Notesmentioning

confidence: 99%

“…1,4,7,8 During the last decade, intensive investigations have been carried out on the structural evolution of MTO 4 -type ternary oxides under high-pressure (HP). They showed that compression is an efficient tool to improve the understanding of the main physical properties of vanadates, 9 phosphates, 10 chromates, 11 tungstates, 12 molydbates, 13 arsenates, 14 and many other MTO 4 compounds. 15 However, to the best our knowledge, an investigation of BiSbO 4 under pressure is still lacking in literature.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO₄

et al. 2016

View full text Add to dashboard Cite

The high-pressure crystal structure, lattice-vibrations, and electronic band structure of BiSbO 4 were studied by ab initio simulations. We also performed Raman spectroscopy, infrared spectroscopy, and diffuse-reflectance measurements, as well as synchrotron powder x-ray diffraction. High-pressure x-ray diffraction measurements show that the crystal structure of BiSbO 4 remains stable up to at least 70 GPa, unlike other known MTO 4 -type ternary oxides. These experiments also give information on the pressure dependence of the unit-cell parameters. Calculations properly describe the crystal structure of BiSbO 4 and the changes induced by pressure on it. They also predict a possible high-pressure phase. A roomtemperature pressure-volume equation of state is determined and the effect of pressure on the coordination polyhedron of Bi and Sb is discussed. Raman-and infrared-active phonons have been measured and calculated. In particular, calculations provide assignments for all the vibrational modes as well as their pressure dependence. In addition, the band structure and electronic density of states under pressure were also calculated. The calculations combined with the optical measurements allow us to conclude that BiSbO 4 is an indirect-gap semiconductor, with an electronic band gap of 2.9(1) eV. Finally, the isothermal compressibility tensor for BiSbO 4 is given at 1.8 GPa. The experimental (theoretical) data revealed that the direction of maximum compressibility is in the (0 1 0) plane at approximately 33º (38º) to the c-axis and 47º (42º) to the a-axis. The reliability of the reported results is supported by the consistency between experiments and calculations.

show abstract

Section: Notesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO₄

et al. 2016

View full text Add to dashboard Cite

show abstract

“…The difference in the transition pressure is comparable with differences found in related oxides and can be caused by the presence of kinetic barriers. 36 The lattice parameters calculated for the barite phase at 5.4 GPa are summarized in Table III. Calculations underestimate the experimental value of the a axis and overestimate the experimental value of the other two axes.…”

Section: B Theoretical Study Of the Structural Propertiesmentioning

confidence: 99%

Pressure-induced phase transitions in AgClO4

et al. 2011

Self Cite

View full text Add to dashboard Cite

AgClO 4 has been studied under compression by x-ray diffraction and density functional theory calculations. Experimental evidence of a structural phase transition from the tetragonal structure of AgClO 4 to an orthorhombic barite-type structure has been found at 5.1 GPa. The transition is supported by total-energy calculations. In addition, a second transition to a monoclinic structure is theoretically proposed to take place beyond 17 GPa. The equation of state of the different phases is reported as well as the calculated Raman-active phonons and their pressure evolution. Finally, we provide a description of all the structures of AgClO 4 and discuss their relationships. The structures are also compared with those of AgCl in order to explain the structural sequence determined for AgClO 4 .

show abstract

“…In contrast under non-hydrostatic conditions the zircon-to-scheelite transition has been detected. Both, non-hydrostatic effects and the change of the trivalent cation have been shown to play a role also in the structural behavior of zircontype arsenates, chromates, and phosphates [12,13]. Both factors deserve to be further studied into detail.…”

Section: Introductionmentioning

confidence: 96%

In situhigh-pressure synchrotron x-ray diffraction study of CeVO4and TbVO4up to 50 GPa

et al. 2011

Self Cite

View full text Add to dashboard Cite

Room temperature angle-dispersive x-ray diffraction measurements on zircon-type TbVO 4 and CeVO 4 were performed in a diamond-anvil cell up to 50 GPa using neon as pressure-transmitting medium. In TbVO 4 we found at 6.4 GPa evidence of a non-reversible pressure-induced structural phase transition from zircon to a scheelite-type structure. A second transition to an M-fergusonite-type structure was found at 33.9 GPa, which is reversible. Zircon-type CeVO 4 exhibits two pressureinduced transitions. First an irreversible transition to a monazite-type structure at 5.6GPa and second at 14.7 GPa a reversible transition to an orthorhombic structure. No additional phase transitions or evidences of chemical decomposition are found in the experiments. The equations of state and axial compressibility for the different phases are also determined. Finally, the sequence of structural transitions and the compressibilities are discussed in comparison with other orhtovanadates and the influence of non-hydrostaticity commented.

show abstract

Experimental and theoretical study of structural properties and phase transitions in YAsO4and YCrO4

Cited by 46 publications

References 61 publications

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO₄

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO₄

Pressure-induced phase transitions in AgClO4

In situhigh-pressure synchrotron x-ray diffraction study of CeVO4and TbVO4up to 50 GPa

Contact Info

Product

Resources

About

Experimental and theoretical study of structural properties and phase transitions in YAsO4and YCrO4

Cited by 46 publications

References 61 publications

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO4

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO4

Pressure-induced phase transitions in AgClO4

In situhigh-pressure synchrotron x-ray diffraction study of CeVO4and TbVO4up to 50 GPa

Contact Info

Product

Resources

About

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO₄

High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO₄