<i>In situ</i>high-pressure x-ray-diffraction study of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TlReO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>to 14.5 GPa: Pressure-induced phase transformations and the equation of state

Li, Ming; Jayaraman, A.; Shieh, Sean R.; Kim, Y. H.

doi:10.1103/physrevb.51.12100

Cited by 22 publications

(13 citation statements)

References 18 publications

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“…The high pressure phases of several pseudoscheelites have been studied but their symmetry is still unresolved [248][249][250][251]. A pseudoscheelite to scheelite pressure-driven phase transition was previously assumed but this transition is not expected on the light of the Bastide's diagram.…”

Section: Featurementioning

confidence: 96%

Pressure‐induced structural phase transitions in materials and earth sciences

Manjón

Errandonea

2008

Physica Status Solidi (b)

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Pressure is an important thermodynamic parameter since it allows an increase of matter density by reducing volume. The reduction of volume by applying high pressures leads to an overall decrease of interatomic and intermolecular distances that allows exploring in detail atomic and molecular interactions. Therefore, high‐pressure research has improved our fundamental understanding of these interactions in solids, liquids and gasses. The study of the structure of matter under compression is a rapid developing field that is receiving increasing attention especially due to continuous experimental and theoretical developments. In this article, we give a brief description of the experimental and theoretical methods employed in the study of solid matter at high pressures and summarize the high‐pressure phases of the most relevant elements and inorganic compounds of the AX, A2X, AX2, ABX2, A2X3, ABX3, ABX4 and AB2X4 families giving an overview of the state of the art in high‐pressure research by highlighting recent discoveries, hot spots, controversial questions, and future directions of research. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Featurementioning

confidence: 96%

Pressure‐induced structural phase transitions in materials and earth sciences

Manjón

Errandonea

2008

Physica Status Solidi (b)

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“…This transition has previously been investigated using Raman spectroscopy and x-ray diffraction. 21,22 At this pressure, the sample turns from a greyish color to completely black. This striking color change signifies a considerable modification in the band structure of the material.…”

Section: Selected Examplesmentioning

confidence: 99%

The design and performance of an x-ray micro-focusing system using differentially deposited elliptical mirrors at the National Synchrotron Light Source

Ablett

Kao

Lunt³

2002

Review of Scientific Instruments

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The National Synchrotron Light Source X13 straight section houses two insertion devices: a small-gap undulator ͑IVUN͒ and an elliptically polarized wiggler. The low vertical ␤ function at the center of the straight section, where IVUN is located, produces an extremely small vertical source size ͓full width at half maximum (FWHM)ϭ15.5 m]. To take advantage of the small source size for a wide range of x-ray microbeam applications, a Kirkpatrick-Baez pair of 10 cm long elliptically figured mirrors, fabricated using a differential-deposition technique, was designed and implemented. A FWHM focused spot size of 3 m ͑vertical͒ by 9 m ͑horizontal͒ was achieved. The performance of this microfocusing system and selected applications are reported.

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“…In connection with it, TlReO 4 has got a great attention for the possible structural as well as electronic phase transition at high pressure. X-ray diffraction 19,20 , x-ray near-edge ab-sorption spectroscopy 21 , and Raman spectroscopy 22 have been reported on this material. These studies suggest that TlReO 4 crystallizes in the pseudoscheelite structure at ambient conditions 18 and upon heating to 400 K and cooling to 200 K two phase transitions were observed 20,24 .…”

Section: Introductionmentioning

confidence: 99%

Structural, vibrational, and electronic properties of TlReO4 studied using a first principles approach

Mondal¹,

Vaitheeswaran²,

Errandonea³

2019

Preprint

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The present work provides an extensive density functional theory study on the ambient phase of TlReO 4 . In this connection, a pseudo-potential approach has been considered for understanding the structural and vibrational properties of this material whereas the investigation of electronic band structure and associated optical properties of this material has been carried out through the implementation of full-potential linearized augmented plane wave (FP-LAPW) method. The calculated bulk modulus value 29.77 GPa using LDA functional is found to be close to experimental value 26 GPa. The order of elastic constant along the principal axis:indicates that the Re−O3 bonds play a crucial role in the structural and mechanical properties of this material. An analysis of the Born effective charge (BEC) along with Γ-point phonon frequencies through density functional perturbation approach (DFPT) have also shown the importance of the Re−O3 bond. The anisotropic nature of BEC is mainly found to be contributed due to the O3 atoms. An asymmetric stretching of the Re−O3 bond is found to be mainly responsible for high intense IR peak in the high-frequency range whereas the second most intense peak is due to the symmetric stretching of these bonds along with the asymmetric stretching of the Re−O2 bonds.In order to get the exact electronic band structure, spin orbit coupling (SOC) in addition to Tran-Blaha Modified Becke-Johnson (TB-mBJ) potential have been considered. Inclusion of SOC clearly shows a decreased band gap of 4.71 eV from TB-mBJ implemented band gap of 4.82 eV which is mainly attributed to a prominent splitting of Re d-states of about 0.08 eV. Study of density of states reveals that the conduction band bottom (CBB) is mainly made up of Re d-states but the main contribution to valence band top (VBT) is due to oxygen p-states. The bonding nature of this material has also been addressed using density of state (DOS) which is further verified through the electron charge density plot. Though the optical properties of this material are found to be anisotropic but optical isotropy can be seen in lower energy value specially in XX and YY directions which could be due to O2 and O3 type oxygen atoms.

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In situhigh-pressure x-ray-diffraction study ofTlReO4to 14.5 GPa: Pressure-induced phase transformations and the equation of state

Cited by 22 publications

References 18 publications

Pressure‐induced structural phase transitions in materials and earth sciences

Pressure‐induced structural phase transitions in materials and earth sciences

The design and performance of an x-ray micro-focusing system using differentially deposited elliptical mirrors at the National Synchrotron Light Source

Structural, vibrational, and electronic properties of TlReO4 studied using a first principles approach

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