Crystals ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 643 ◽  
Author(s):  
Javier Gonzalez-Platas ◽  
Placida Rodriguez-Hernandez ◽  
Alfonso Muñoz ◽  
U. R. Rodríguez-Mendoza ◽  
Gwilherm Nénert ◽  
...  

Synthetic chalcomenite-type cupric selenite CuSeO3∙2H2O has been studied at room temperature under compression up to pressures of 8 GPa by means of single-crystal X-ray diffraction, Raman spectroscopy, and density-functional theory. According to X-ray diffraction, the orthorhombic phase undergoes an isostructural phase transition at 4.0(5) GPa with the thermodynamic character being first-order. This conclusion is supported by Raman spectroscopy studies that have detected the phase transition at 4.5(2) GPa and by the first-principles computing simulations. The structure solution at different pressures has provided information on the change with pressure of unit–cell parameters as well as on the bond and polyhedral compressibility. A Birch–Murnaghan equation of state has been fitted to the unit–cell volume data. We found that chalcomenite is highly compressible with a bulk modulus of 42–49 GPa. The possible mechanism driving changes in the crystal structure is discussed, being the behavior of CuSeO3∙2H2O mainly dominated by the large compressibility of the coordination polyhedron of Cu. On top of that, an assignation of Raman modes is proposed based upon density-functional theory and the pressure dependence of Raman modes discussed. Finally, the pressure dependence of phonon frequencies experimentally determined is also reported.


2019 ◽  
Vol 7 (39) ◽  
pp. 12306-12311 ◽  
Author(s):  
He-Ping Su ◽  
Shu-Fang Li ◽  
Yifeng Han ◽  
Mei-Xia Wu ◽  
Churen Gui ◽  
...  

First-principles density functional theory calculations, for the first time, was used to predict the Mg3TeO6-to-perovskite type phase transition in Mn3TeO6 at around 5 GPa.


Nanoscale ◽  
2018 ◽  
Vol 10 (46) ◽  
pp. 21629-21633 ◽  
Author(s):  
Yajing Sun ◽  
Zhigang Shuai ◽  
Dong Wang

By density functional theory calculations, we show that the Janus monolayer of WSeTe has faster semiconductor–semimetal phase transition kinetics than MoTe2.


2019 ◽  
Vol 116 (6) ◽  
pp. 2004-2008 ◽  
Author(s):  
Liangzi Deng ◽  
Yongping Zheng ◽  
Zheng Wu ◽  
Shuyuan Huyan ◽  
Hung-Cheng Wu ◽  
...  

By investigating the bulk superconducting state via dc magnetization measurements, we have discovered a common resurgence of the superconducting transition temperatures (Tcs) of the monolayer Bi2Sr2CuO6+δ(Bi2201) and bilayer Bi2Sr2CaCu2O8+δ(Bi2212) to beyond the maximum Tcs (Tc-maxs) predicted by the universal relation between Tcand doping (p) or pressure (P) at higher pressures. The Tcof underdoped Bi2201 initially increases from 9.6 K at ambient to a peak at 23 K at 26 GPa and then drops as expected from the universal Tc-P relation. However, at pressures above 40 GPa, Tcrises rapidly without any sign of saturation up to 30 K at 51 GPa. Similarly, the Tcfor the slightly overdoped Bi2212 increases after passing a broad valley between 20 and 36 GPa and reaches 90 K without any sign of saturation at 56 GPa. We have, therefore, attributed this Tcresurgence to a possible pressure-induced electronic transition in the cuprate compounds due to a charge transfer between the Cu 3dx2−y2and the O 2pbands projected from a hybrid bonding state, leading to an increase of the density of states at the Fermi level, in agreement with our density functional theory calculations. Similar Tc-P behavior has also been reported in the trilayer Br2Sr2Ca2Cu3O10+δ(Bi2223). These observations suggest that higher Tcs than those previously reported for the layered cuprate high-temperature superconductors can be achieved by breaking away from the universal Tc-P relation through the application of higher pressures.


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