Combined Raman scattering andab initioinvestigation of pressure-induced structural phase transitions in the scintillator<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>ZnWO</mml:mtext></mml:mrow><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>

Errandonea, Daniel; Manjón, F. J.; Garro, N.; Rodríguez‐Hernández, P.; Radescu, S.; Mújica, A.; Múñoz, A.; Tu, Chenyang

doi:10.1103/physrevb.78.054116

Cited by 91 publications

(85 citation statements)

References 69 publications

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“…We can observe a frequency shift to higher frequencies, some changes in the relative intensity of some of the modes or the loss of some of them, a peak width increase due to the inter-grain strain, and the frequency crossing of two other modes around 400 cm À1 at 15 GPa already seen in other wolframites. 5,9 However, no evidence of a structural phase transition to a HP phase was found below 25.7 GPa. Above this pressure, 18 new Raman-active modes appear and coexist with those of the LP phase up to 35 GPa.…”

Section: Methodsmentioning

confidence: 91%

“…5 In this respect, it is interesting to note the continuous intensity decrease with pressure of the lowest-frequency B g mode located at 94 cm À1 at 3.6 GPa (see Fig. 1), which is no longer detected above 28.1 GPa when the phase transition is about to end.…”

Section: Methodsmentioning

confidence: 99%

“…On top of that, an especially interesting case is the one with the divalent magnetic ion A ¼ Mn 2þ , which shows three different antiferromagnetic phases below 13.7 K, with the intermediate one presenting an incommensurate magnetic structure able to lift the center of inversion in manganese tungstate (MnWO 4 ) originating a polar moment. 4 The high-pressure (HP) behavior of these materials has attracted a lot of attention in recent years, 5,6 with the search of new structures with enhanced scintillating properties being the major cause. At ambient pressure, wolframites crystallize in a monoclinic structure with Z ¼ 2 and space group P2/c.…”

Section: Introductionmentioning

confidence: 99%

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Room-temperature vibrational properties of multiferroic MnWO4 under quasi-hydrostatic compression up to 39 GPa

Ruiz‐Fuertes

Errandonea

Gomis

et al. 2014

Journal of Applied Physics

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The multiferroic manganese tungstate (MnWO 4 ) has been studied by high-pressure Raman spectroscopy at room temperature under quasi-hydrostatic conditions up to 39.3 GPa. The low-pressure wolframite phase undergoes a phase transition at 25.7 GPa, a pressure around 8 GPa higher than that found in previous works, which used less hydrostatic pressure-transmitting media. The pressure dependence of the Raman active modes of both the low-and high-pressure phases is reported and discussed comparing with the results available in the literature for MnWO 4 and related wolframites. A gradual pressure-induced phase transition from the low-to the high-pressure phase is suggested on the basis of the linear intensity decrease of the Raman mode with the lowest frequency up to the end of the phase transition. V C 2014 AIP Publishing LLC.

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Section: Methodsmentioning

confidence: 91%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Room-temperature vibrational properties of multiferroic MnWO4 under quasi-hydrostatic compression up to 39 GPa

Ruiz‐Fuertes

Errandonea

Gomis

et al. 2014

Journal of Applied Physics

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“…Note that the plane-wave PBE calculations [7] tend to underestimate the highest frequency stretching W-O mode by approximately 50 cm −1 . In fact, such underestimation appears typical for the plane-wave PBE scheme and was previously observed in other related tungstates: by ∼45 cm −1 in ZnWO 4 [47] and by ∼32 cm −1 in CdWO 4 [48]. We believe that the LCAO approach based on the local description of the electron wave functions can more accurately predict the local vibration frequencies when it is used in conjunction with the hybrid functionals and a properly optimised basis set.…”

Section: Phonon Structurementioning

confidence: 93%

Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

2013

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The electronic, structural and phonon properties of antiferromagnetic triclinic CuWO 4 have been studied using the first-principle spin-polarised linear combination of atomic orbital (LCAO) calculations based on the hybrid exchange-correlation density functional (DFT)/Hartree-Fock (HF) scheme.In addition, the local atomic structure around both Cu and W atoms has been probed using the extended X-ray absorption fine structure (EXAFS) spectroscopy. We show that by using the hybrid DFT-HF functional, one can accurately and simultaneously describe the atomic structure (the unit cell parameters and the atomic fractional coordinates), the band gap and the phonon frequencies. In agreement with our EXAFS results, the LCAO calculations reproduce a strong distortion of both the CuO 6 and the WO 6 octahedra, which occur due to the first-order and second-order Jahn-Teller * Corresponding author Email address: a.kuzmin@cfi.lu.lv (A. Kuzmin) URL: http://www.cfi.lv/ (A. Kuzmin) January 2, 2013 effects, respectively. We found that the HF admixture of 13-16%, which is implemented in the PBE0-13% and WCGGA-PBE-16% functionals, produces the best result for CuWO 4 . The calculated properties agree well with the available experimental data provided by diffraction, optical, X-ray photoelectron and Raman spectroscopies. Preprint submitted to Elsevier

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“…6), 7) Here, each of the cations A and B, as well as W, is hexacoordinated with oxide ions, with A and B located at different sites. As described above, tungstates exhibit different crystal structures depending on ionic radii.…”

Section: +mentioning

confidence: 99%

Synthesis and emission properties of scheelite-type LiCe(WO4)2

Shimemura

Sawaguchi

Sasaki

2016

J. Ceram. Soc. Japan

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Combined Raman scattering andab initioinvestigation of pressure-induced structural phase transitions in the scintillatorZnWO4

Cited by 91 publications

References 69 publications

Room-temperature vibrational properties of multiferroic MnWO4 under quasi-hydrostatic compression up to 39 GPa

Room-temperature vibrational properties of multiferroic MnWO4 under quasi-hydrostatic compression up to 39 GPa

Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

Synthesis and emission properties of scheelite-type LiCe(WO<sub>4</sub>)<sub>2</sub>

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