Related papers: Pressure-induced phase transitions in AgClO4
CrAs was firstly observed possessing the bulk superconductivity (Tc~2 K) under high pressure (0.8 GPa) in the very recent work (Wei Wu, et al. Nature Communications 5, 5508 (2014)). To explore the correlation between the structure and the…
Plate-like single crystals of SrFe2As2 as large as 3x3x0.5 mm3 have been grown out of Sn flux. The SrFe2As2 single crystals show a structural phase transition from a high temperature tetragonal phase to a low temperature orthorhombic phase…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
The structural, vibrational, and optical properties of Rb$_2$TeBr$_6$ have been investigated under high pressure using synchrotron X-ray diffraction, Raman spectroscopy, photoluminescence (PL), and optical absorption measurements. At…
The crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground…
In addition to its promising potential for applications, GaV4S8 shows very interesting physical properties with temperature and magnetic field. These properties can be tuned by applying hydrostatic pressure in order to reveal and understand…
Room-temperature Raman scattering has been measured in barium tungstate (BaWO4) up to 16 GPa. We report the pressure dependence of all the Raman-active first-order phonons of the tetragonal scheelite phase (BaWO4-I, space group I41/a),…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
By means of synchrotron X-ray diffraction, we studied the effect of high pressure, P, up to 13 GPa on the room temperature crystal structure of superconducting CaC6. In this P range, no change of the pristine space group symmetry,…
The structural and magnetic properties of the hexagonal four-layer form of SrMnO$_3$ have been investigated by combining magnetization measurements, electron diffraction and high-resolution synchrotron X-ray and neutron powder diffraction.…
We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular…
La$_3$Ni$_2$O$_7$ exists in two polymorphs: an unconventional structure with alternating layers of single- and triple-layered nickel-oxygen octahedra, and a classical double-layered Ruddlesden-Popper phase. In this study, we report the…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
In contrast to the simultaneous structural and magnetic first order phase transition $T_{0}$ previously reported, our detailed investigation on an underdoped Ba$_{0.84}$K$_{0.16}$Fe$_{2}$As$_{2}$ single crystal unambiguously revealed that…
By performing pressure simulations within density functional theory for the family of iron-based superconductors $Ae{}A$Fe$_4$As$_4$ with $Ae$ = Ca, Sr, Ba and $A$ = K, Rb, Cs we predict in these systems the appearance of two consecutive…
Hexagonal BaTiO_3 undergoes a structural phase transition to an orthorhombic C222_1 phase at T_0 = 222 K. The transition is driven by a soft optical mode with E_2u symmetry whose couplings force the appearance of a spontaneous E_2g strain…
Prior to the superconducting transition at Tc = 2.3 K, Mo3Sb7 undergoes a symmetry-lowering, cubic-to-tetragonal structural transition at Ts = 53 K. We have monitored the pressure dependence of these two transitions by measuring the…
We investigate the pressure and temperature dependence of the lattice dynamics of the underdoped, stoichiometric, high temperature superconductor YBa2Cu4O8 by means of Raman spectroscopy and ab initio calculations. This system undergoes a…
A detailed temperature and pressure investigation on BiGdO$_{3}$ is carried out by means of dielectric constant, piezoelectric current, polarization-electric field loop, Raman scattering and x-ray diffraction measurements. Temperature…
Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The…