Equation of state and electronic properties of EuVO4: A high-pressure experimental and computational study

Paszkowicz, W.; López-Solano, J.; Piszora, P.; Bojanowski, B.; Mújica, A.; Múñoz, A.; Cerenius, Yngve; Carlson, Stefan; Dąbkowska, H. A.

doi:10.1016/j.jallcom.2015.06.211

Cited by 18 publications

(17 citation statements)

References 63 publications

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“…After these reports, systematic HP investigations followed on RVO4 compounds by various researchers, including the authors of this review [25,26,28,29,33,36,59,96,97]. Measurements on these compounds now have established beyond doubt that the RVO4 compounds with smaller ionic radii (Sm-Lu) transform from the zircon to the scheelite phase below 10 GPa with nearly 10 % volume discontinuity.…”

Section: X-ray Diffraction Experimentsmentioning

confidence: 99%

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Errandonea

Garg

2018

Progress in Materials Science

108

143

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AVO4 orthovanadates are materials of fundamental and technological importance due to the large variety of functional properties exhibited by them. These materials have potential applications such as scintillators, thermophosphors, photocatalysts, and cathodoluminescence materials among others. They are also used as laser-host crystals.Studies at high pressures and temperatures are helpful for understanding the physical properties of the solid state, in particular, the phase behaviour of AVO4 materials. For instance, they have contributed to the understanding of the macroscopic properties of orthovanadates in terms of microscopic mechanisms. A great progress has been made in the last decade towards the study of the pressure-effects on the structural, vibrational, and electronic properties of AVO4 compounds. Thanks to the combination of experimental and theoretical studies, novel metastable structures with interesting * Corresponding author, Email: daniel.errandonea@uv.es, Fax: (34) 96 3543146, Tel.: (34) 96 354 4475 physical properties have been discovered and the high-pressure structural sequence followed by AVO4 oxides has been understood. In this article, we will review highpressure studies carried out on the phase behaviour of different AVO4 compounds. The studied materials include rare-earth orthovanadates and other compounds; for example, BiVO4, FeVO4, CrVO4, and InVO4. In particular, we will focus on discussing the results obtained by different research groups, who have extensively studied orthovanadates up to pressures exceeding 50 GPa. We will make a systematic presentation and discussion of the different results reported in the literature. In addition, with the aim of contributing to the improvement of the actual understanding of the high-pressure properties of ternary oxides, the high-pressure behaviour of orhovanadates will be compared with related compounds; including phosphates, chromates, and arsenates. The behaviour of nanomaterials under compression will also be briefly described and compared with their bulk counterpart. Finally, the implications of the reported studies on technological developments and geophysics will be commented and possible directions for the future studies will be proposed.

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Section: X-ray Diffraction Experimentsmentioning

confidence: 99%

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Errandonea

Garg

2018

Progress in Materials Science

108

143

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“…11,60,78 In particular, optical-absorption measurements in conjunction with ab initio calculations were used to study the electronic structure of zircon-type vanadates as function of pressure. 11,79 However, it is well known that first principles calculations at the level of GGA underestimates the electronic band gap. 80 Hence, some other approximations can be used in order to get a better estimation of the electronic band gap value, like GGA+U, 81 GW 82 or using hybrid functionals like HSE03 or HSE06.…”

Section: Electronic Propertiesmentioning

confidence: 99%

First-Principles Study of InVO₄ under Pressure: Phase Transitions from CrVO₄- to AgMnO₄-Type Structure

et al. 2017

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First-principles calculations have been carried out to study the InVO compound under pressure. In this work, total energy calculations were performed in order to analyze the structural behavior of the experimentally known polymorphs of InVO: α-MnMoO-type (I), CrVO-type (III), and wolframite (V). In addition, in this paper we present our results about the stability of this compound beyond the pressures reached by experiments. We propose some new high-pressure phases on the basis of the study of 13 possible candidates. The quasi-harmonic approximation has been used to calculate the sequence of phase transitions at 300 K: CrVO-type, III (the transition pressure is given in parentheses) → wolframite, V (4.4 GPa) → raspite, VI (28.1 GPa) → AgMnO-type, VII (44 GPa). Equations of state and phonon frequencies as a function of pressure have been calculated for the studied phases. In order to determine the stability of each phase, we also report the phonon dispersion along the Brillouin zone and the phonon density of states for the most stable polymorphs. Finally, the electronic band structure for the low- and high-pressure phases for the studied polymorphs is presented as well as the pressure evolution of the band gap by using the HSE06 hybrid functional.

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“…The symmetry assignment for the experimental Raman-active modes along with their experimental and calculated frequencies and pressure coefficients are summarized in Table 1. It must be noted that the pressure coefficients of all the Raman modes are comparable with other orthovanadates [10,19,22,24,26]. In order to complete the description of the HP behavior of the Raman-active modes of zircon-type NdVO4 in Table 1 we include the mode Grüneisen parameters, = (B0/0)(d/dP, where B0 = 148 GPa is the bulk modulus [18].…”

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High-pressure lattice-dynamics of NdVO4

Panchal¹,

Errandonea

Manjón

et al. 2017

Journal of Physics and Chemistry of Solids

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High-pressure Raman-scattering measurements and ab initio calculations on NdVO4 have been carried out up to 30 GPa. Our combined experimental and theoretical study confirms that beyond 5.9 GPa NdVO4 undergoes an irreversible zircon to monazite transition. The coexistence of zircon and monazite phases is experimentally observed up to ~ 8 GPa (which agrees with the theoretical transition pressure), stabilizing the monazite phase as a single phase around 10 GPa. Calculations additionally predict the existence of a second high-pressure phase transition at 12.4 GPa. This reversible phase transition has been experimentally observed beyond 18.1 GPa and remains stable up to 30 GPa. The post-monazite phase is predicted to have a monoclinic structure isomorphic to the BaWO4-II type structure. The calculated structure for the three polymorphs of NdVO4 is reported and the pressure dependence of their Raman modes is discussed.

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Equation of state and electronic properties of EuVO4: A high-pressure experimental and computational study

Cited by 18 publications

References 63 publications

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

First-Principles Study of InVO₄ under Pressure: Phase Transitions from CrVO₄- to AgMnO₄-Type Structure

High-pressure lattice-dynamics of NdVO4

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Equation of state and electronic properties of EuVO4: A high-pressure experimental and computational study

Cited by 18 publications

References 63 publications

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

First-Principles Study of InVO4 under Pressure: Phase Transitions from CrVO4- to AgMnO4-Type Structure

High-pressure lattice-dynamics of NdVO4

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First-Principles Study of InVO₄ under Pressure: Phase Transitions from CrVO₄- to AgMnO₄-Type Structure