Crystal stability and pressure‐induced phase transitions in scheelite AWO<sub>4</sub> (A = Ca, Sr, Ba, Pb, Eu) binary oxides. I: A review of recent <i>ab initio</i> calculations, ADXRD, XANES, and Raman studies

López-Solano, J.; Rodríguez‐Hernández, P.; Radescu, S.; Mújica, A.; Múñoz, A.; Errandonea, Daniel; Manjón, F. J.; Pellicer‐Porres, J.; Garro, N.; Segura, A.; Ferrer-Roca, Ch.; Kumar, Ravhi S.; Tschauner, Oliver; Aquilanti, Giuliana

doi:10.1002/pssb.200672559

Cited by 31 publications

(11 citation statements)

References 28 publications

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“…15, I2 / a, Z =4͒. [32][33][34][35] The barite ͑BaSO 4 type, SG no. 62, Pnma, Z =4͒ structure has also been included in our study because it has been observed in CaSO 4 ͑Ref.…”

Section: Ab Initio Resultsmentioning

confidence: 99%

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

et al. 2010

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We have performed a theoretical and experimental study of the structural stability of terbium phosphate at high pressures. Theoretical ab initio total-energy and lattice-dynamics calculations together with x-ray diffraction experiments have allowed us to completely characterize a phase transition at ϳ9.8 GPa from the zircon to the monazite structure. Furthermore, total-energy calculations have been performed to check the relative stability of 17 candidate structures at different pressures and allow us to propose the zircon→ monazite→ scheelite→ SrUO 4 -type sequence of stable structures with increasing pressure. In this sequence, sixfold P coordination is attained for the SrUO 4 -type structure above 64 GPa. The whole sequence of transitions is discussed in association with the high-pressure structural behavior of oxides isomorphic to TbPO 4 .

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“…15, I2 / a, Z =4͒. [32][33][34][35] The barite ͑BaSO 4 type, SG no. 62, Pnma, Z =4͒ structure has also been included in our study because it has been observed in CaSO 4 ͑Ref.…”

Section: Ab Initio Resultsmentioning

confidence: 99%

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

et al. 2010

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“…fergusonite (I2/a) ? P2 1 /n, with the different phase-transition pressures being dependent on the sensibility of different techniques (Manjon et al 2006;Lopez-Solano et al 2007;Errandonea and Manjon 2008). For raspite (PbWO 4 -II), a thermal-driven raspite to scheelite-structured transition was identified at 538°C by an in situ transmission electron microscopy observation (Wang et al 2011).…”

Section: Introductionmentioning

confidence: 99%

Effects of pressure on PbWO4-III

et al. 2013

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In a hydrostatic pressure environment condition and in manual milling, respectively, investigations of PbWO 4 -III (P2 1 /n) have been performed by X-ray diffraction and Raman scattering techniques. Experiments found that PbWO 4 -III keeps its monoclinic structure under hydrostatic pressures with the sample's anisotropic compressibility up to 14.6 GPa, but transforms to PbWO 4 -I (I4 1 /a) in a grinding process. The stability and variability of PbWO 4 -III depending on the strain states were also explored by first-principles calculations of elasticity. Calculations show PbWO 4 -III has an anisotropic compressibility and a ductile nature with increasing pressure up to 15 GPa.

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“…The scheelite structure of ABX 4 compound can be described as consisting of BX 4 tetrahedral units and the A cations have eightfold oxygen coordination. 16 only from structural measurements. 1,11 Some of these postscheelite transitions have been found to be associated with a soft mode.…”

Section: Introductionmentioning

confidence: 99%

High pressure behavior of ZrGeO4: A Raman spectroscopic and photoluminescence study

Rao

Sakuntala

Achary

et al. 2009

Journal of Applied Physics

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In situ Raman spectroscopic study of the pressure induced structural changes in ammonia boraneHigh pressure behavior of ZrGeO 4 has been investigated using Raman and photoluminescence ͑PL͒ spectroscopies up to 25 GPa in a diamond anvil cell. Under the application of pressure, the GeO 4 librational mode exhibits softening, suggesting dynamical instability of the scheelite structure. Qualitative changes are noted in the Raman spectrum above 12 GPa, suggesting a possible transition around this pressure. High pressure PL behavior of Eu 3+ -related crystal field transitions indicates a clear change in the site symmetry of Eu 3+ around 12 GPa, strongly supporting structural transition to a lower symmetry phase at this pressure.

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Crystal stability and pressure‐induced phase transitions in scheelite AWO₄ (A = Ca, Sr, Ba, Pb, Eu) binary oxides. I: A review of recent ab initio calculations, ADXRD, XANES, and Raman studies

Cited by 31 publications

References 28 publications

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

Effects of pressure on PbWO4-III

High pressure behavior of ZrGeO4: A Raman spectroscopic and photoluminescence study

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Crystal stability and pressure‐induced phase transitions in scheelite AWO4 (A = Ca, Sr, Ba, Pb, Eu) binary oxides. I: A review of recent ab initio calculations, ADXRD, XANES, and Raman studies

Cited by 31 publications

References 28 publications

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

Theoretical and experimental study of the structural stability ofTbPO4at high pressures

Effects of pressure on PbWO4-III

High pressure behavior of ZrGeO4: A Raman spectroscopic and photoluminescence study

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Product

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Crystal stability and pressure‐induced phase transitions in scheelite AWO₄ (A = Ca, Sr, Ba, Pb, Eu) binary oxides. I: A review of recent ab initio calculations, ADXRD, XANES, and Raman studies