Phase transition and superconductivity in ReS2, ReSe2 and ReTe2

2018 ◽  
Vol 20 (46) ◽  
pp. 29472-29479 ◽  
Author(s):  
Jurong Zhang ◽  
Ermiao Sun ◽  
Xiaolei Feng ◽  
Hanyu Liu ◽  
Simon A. T. Redfern ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
High Pressures ◽  
Trigonal Prism ◽  
Coordination Environment

Five energetically stable phases of P1̄′, P63/mmc, I41/amd, I4/mmm and I4/mmm′ were predicted in the ReX2 family of compounds at high pressures. The coordination environment of a Re atom changes from a ReX6 octahedron or a trigonal prism to a ReX8 cuboid coordination with increasing pressure. The high-pressure metallic phases of ReX2 exhibit superconductivity.

scholarly journals Crystal and electronic structure engineering of tin monoxide by external pressure

2021 ◽  
Author(s):  
Kun Li ◽  
Junjie Wang ◽  
Vladislav A. Blatov ◽  
Yutong Gong ◽  
Naoto Umezawa ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Band Gap ◽  
High Pressures ◽  
Low Pressure ◽  
Widespread Application ◽  
Space Group ◽  
Tin Monoxide ◽  
High Possibility ◽  
Pressure Phase

AbstractAlthough tin monoxide (SnO) is an interesting compound due to its p-type conductivity, a widespread application of SnO has been limited by its narrow band gap of 0.7 eV. In this work, we theoretically investigate the structural and electronic properties of several SnO phases under high pressures through employing van der Waals (vdW) functionals. Our calculations reveal that a metastable SnO (β-SnO), which possesses space group P21/c and a wide band gap of 1.9 eV, is more stable than α-SnO at pressures higher than 80 GPa. Moreover, a stable (space group P2/c) and a metastable (space group Pnma) phases of SnO appear at pressures higher than 120 GPa. Energy and topological analyses show that P2/c-SnO has a high possibility to directly transform to β-SnO at around 120 GPa. Our work also reveals that β-SnO is a necessary intermediate state between high-pressure phase Pnma-SnO and low-pressure phase α-SnO for the phase transition path Pnma-SnO →β-SnO → α-SnO. Two phase transition analyses indicate that there is a high possibility to synthesize β-SnO under high-pressure conditions and have it remain stable under normal pressure. Finally, our study reveals that the conductive property of β-SnO can be engineered in a low-pressure range (0–9 GPa) through a semiconductor-to-metal transition, while maintaining transparency in the visible light range.

OPTICAL PROPERTIES OF ANATASE TiO2 UNDER THE HIGH PRESSURE

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3952-3955 ◽  
Author(s):  
TAKAO SEKIYA ◽  
SHINSUKE OHTA ◽  
SUSUMU KURITA
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Optical Properties ◽  
Lower Energy ◽  
Luminescence Band ◽  
High Pressures ◽  
Anatase Tio2 ◽  
Broad Luminescence Band ◽  
Pressure Phase ◽  
Energy Side

Optical absorption, luminescence and Raman spectra were measured for anatase TiO 2 under high pressures. The pressure dependence of Raman frequencies is determined. The absorption edge of anatase shifts to higher energy side with increasing pressure and the edge jumps abruptly to lower energy side on the phase transition. A broad luminescence band of anatase shifts also to higher energy side with increasing pressure. These experimental results reveal that the pressure-induced phase transition from anatase to high-pressure phase arises in the range of 4.0-4.6 GPa.

LEAD-CHALCOGENIDES UNDER PRESSURE: AB-INITIO STUDY

2013 ◽  
Vol 22 ◽  
pp. 612-618 ◽  
Author(s):  
DINESH C. GUPTA ◽  
IDRIS HAMID
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Ab Initio ◽  
Band Gap ◽  
Rock Salt ◽  
High Pressures ◽  
Ambient Pressure ◽  
High Pressure Phase ◽  
Lead Chalcogenides ◽  
Pressure Phase

ab-initio calculations using fully relativistic pseudo-potential have been performed to investigate the high pressure phase transition, elastic and electronic properties of lead-chalcogenides including the less known lead polonium. The calculated ground state parameters, for the rock-salt structure show good agreement with the experimental data. The enthalpy calculations show that these materials undergo a first-order phase transition from rock-salt to CsCl structure at 19.4, 15.5, 11.5 and 7.3 GPa for PbS, PbSe, PbTe and PbPo, respectively. Present calculations successfully predicted the location of the band gap at L-point of Brillouin zone as well as the value of the band gap in every case at ambient pressure. It is observed that unlike other lead-chalcogenides, PbPo is semi-metal at ambient pressure. The pressure variation of the energy gap indicates that these materials metalized under high pressures. For this purpose, the electronic structure of these materials has also been computed in parent as well as in high pressure phase.

High-pressure transformations of NbO2F

2000 ◽  
Vol 56 (2) ◽  
pp. 189-196 ◽  
Author(s):  
Stefan Carlson ◽  
Ann-Kristin Larsson ◽  
Franziska E. Rohrer
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
High Pressures ◽  
Ambient Pressure ◽  
Close Packing ◽  
Hexagonal Close Packing ◽  
Rietveld Refinements ◽  
X Ray ◽  
Anion Coordination ◽  
Diamond Anvil

The ReO3-type structure NbO2F, niobium dioxyfluoride, has been studied at high pressures using diamond anvil cells and synchrotron X-ray radiation. High-pressure powder diffraction measurements have been performed up to 40.1 GPa. A phase transition from the cubic (Pm3¯m) ambient pressure structure to a rhombohedral (R3¯c) structure at 0.47 GPa has been observed. Rietveld refinements at 1.38, 1.96, 3.20, 6.23, 9.00 and 10.5 GPa showed that the transition involves an a − a − a − tilting of the cation–anion coordination octahedra and a change of the anion–anion arrangement to approach hexagonal close packing. Compression and distortion of the Nb(O/F)6 octahedra is also revealed by the Rietveld refinements. At 17–18 GPa, the diffraction pattern disappears and the structure becomes X-ray amorphous.

Phase transitions of BaCO3 at high pressures

2008 ◽  
Vol 72 (2) ◽  
pp. 659-665 ◽  
Author(s):  
S. Ono ◽  
J. P. Brodholt ◽  
G. D. Price
Keyword(s):  
Phase Transition ◽  
Experimental Study ◽  
High Pressure ◽  
Phase Transitions ◽  
Bulk Modulus ◽  
First Principles ◽  
High Pressures ◽  
Ambient Conditions ◽  
The Stability ◽  
Previous Experimental Study

AbstractFirst-principles simulations and high-pressure experiments were used to study the stability of BaCO3 carbonates at high pressures. Witherite, which is orthorhombic and isotypic with CaCO3 aragonite, is stable at ambient conditions. As pressure increases, BaCO3 transforms from witherite to an orthorhombic post-aragonite structure at 8 GPa. The calculated bulk modulus of the post-aragonite structure is 60.7 GPa, which is slightly less than that from experiments. This structure shows an axial anisotropicc ompressibility and the a axis intersects with the c axis at 70 GPa, which implies that the pressure-induced phase transition reported in previous experimental study is misidentified. Although a pyroxene-like structure is stable in Mg- and Ca-carbonates at pressures >100 GPa, our simulations showed that this structure does not appear in BaCO3.

scholarly journals Study on the High-Pressure Behavior of Goethite up to 32 GPa Using X-Ray Diffraction, Raman, and Electrical Impedance Spectroscopy

Minerals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 99 ◽  
Author(s):  
Ruilian Tang ◽  
Jiuhua Chen ◽  
Qiaoshi Zeng ◽  
Yan Li ◽  
Xue Liang ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Impedance Spectroscopy ◽  
Electrical Impedance ◽  
High Pressures ◽  
Structural Phase ◽  
Second Order ◽  
Electrical Impedance Spectroscopy ◽  
X Ray Diffraction ◽  
X Ray

Goethite is a major iron-bearing sedimentary mineral on Earth. In this study, we conducted in situ high-pressure x-ray diffraction, Raman, and electrical impedance spectroscopy measurements of goethite using a diamond anvil cell (DAC) at room temperature and high pressures up to 32 GPa. We observed feature changes in both the Raman spectra and electrical resistance at about 5 and 11 GPa. However, the x-ray diffraction patterns show no structural phase transition in the entire pressure range of the study. The derived pressure-volume (P-V) data show a smooth compression curve with no clear evidence of any second-order phase transition. Fitting the volumetric data to the second-order Birch–Murnaghan equation of state yields V0 = 138.9 ± 0.5 Å3 and K0 = 126 ± 5 GPa.

scholarly journals X-Ray Diffraction and Electron Microscopy Studies of the Size Effects on Pressure-Induced Phase Transitions in CdS Nanocrystals

MRS Advances ◽  
2020 ◽  
pp. 1-9
Author(s):  
Lingyao Meng ◽  
Hongyou Fan ◽  
J. Matthew Lane ◽  
Luke Baca ◽  
Jackie Tafoya ◽  
...  
Keyword(s):  
Phase Transition ◽  
Particle Size ◽  
High Pressure ◽  
Phase Transitions ◽  
Size Effects ◽  
High Pressures ◽  
Bulk Material ◽  
Cds Nanoparticles ◽  
X Ray ◽  
Potential Applications

Abstract In recent years, investigations of the phase transition behavior of semiconducting nanoparticles under high pressure has attracted increasing attention due to their potential applications in sensors, electronics, and optics. However, current understanding of how the size of nanoparticles influences this pressure-dependent property is somewhat lacking. In particular, phase behaviors of semiconducting CdS nanoparticles under high pressure have not been extensively reported. Therefore, in this work, CdS nanoparticles of different sizes are used as a model system to investigate particle size effects on high-pressure-induced phase transition behaviors. In particular, 7.5, 10.6, and 39.7 nm spherical CdS nanoparticles are synthesized and subjected to controlled high pressures up to 15 GPa in a diamond anvil cell. Analysis of all three nanoparticles using in-situ synchrotron wide-angle X-ray scattering (WAXS) data shows that phase transitions from wurtzite to rocksalt occur at higher pressures than for bulk material. Bulk modulus calculations not only show that the wurtzite CdS nanomaterial is more compressible than rocksalt, but also that the compressibility of CdS nanoparticles depends on their particle size. Furthermore, sintering of spherical nanoparticles into nanorods was observed for the 7.5 nm CdS nanoparticles. Our results provide new insights into the fundamental properties of nanoparticles under high pressure that will inform designs of new nanomaterial structures for emerging applications.

X-ray diffraction investigations of CaF2 at high pressure

1992 ◽  
Vol 25 (5) ◽  
pp. 578-581 ◽  
Author(s):  
L. Gerward ◽  
J. S. Olsen ◽  
S. Steenstrup ◽  
M. Malinowski ◽  
S. Åsbrink ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Synchrotron Radiation ◽  
High Pressures ◽  
Low Pressure ◽  
Single Crystal Sample ◽  
X Ray Diffraction ◽  
Crystal Sample ◽  
X Ray ◽  
Pressure Phase

Synchrotron-radiation X-ray diffraction studies of CaF2 at high pressures have been performed on a powder sample up to 45 GPa and on a single-crystal sample up to 9.4 GPa. The bulk modulus of the low-pressure phase was determined to be B 0 = 87 (5) GPa. A phase transition was observed at about 9.5 GPa. The transition is accompanied by a volume contraction of 11%. The high-pressure phase is orthorhombic PbCl2 type (space group Pbnm). The sample only partially reverts to the low-pressure phase upon release of pressure.

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