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Register a new userNeutron scattering study of ferroelectric Sn2P2S6 under pressure
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Ferroelectric phase transition in the semiconductor Sn2P2S6 single crystal has been studied by means of neutron scattering in the pressure-temperature range adjacent to the anticipated tricritical Lifshitz point (p=0.18GPa, T=296K). The observations reveal a direct ferroelectric-paraelectric phase transition in the whole investigated pressure range (0.18 - 0.6GPa). These results are in a clear disagreement with phase diagrams assumed in numerous earlier works, according to which a hypothetical intermediate incommensurate phase extends over several or even tens of degrees in the 0.5GPa pressure range. Temperature dependence of the anisotropic quasielastic diffuse scattering suggests that polarization fluctuations present above TC are strongly reduced in the ordered phase. Still, the temperature dependence of the (200) Bragg reflection intensity at p=0.18GPa can be remarkably well modeled assuming the order-parameter amplitude growth according to the power law with logarithmic corrections predicted for a uniaxial ferroelectric transition at the tricritical Lifshitz point.
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An experimental and theoretical study of the structural properties of monoclinic bismuth oxide (alfa-Bi2O3) under high pressures is here reported. Both synthetic and mineral bismite powder samples have been compressed up to 45 GPa and their equations of state have been determined with angle-dispersive x-ray diffraction measurements. Experimental results have been also compared to theoretical calculations which suggest the possibility of several phase transitions below 10 GPa. However, experiments reveal only a pressure-induced amorphisation between 15 and 25 GPa, depending on sample quality and deviatoric stresses. The amorphous phase has been followed up to 45 GPa and its nature discussed.
The pressure dependent phonon modes of predominant wurtzite InAs nanowires has been investigated in a diamond anvil cell under hydrostatic pressure up to 58 GPa. The TO and LO at Gamma point and other optical phonon frequencies increase linearly while the LO TO splitting decreases with pressure. The recorded Raman modes have been used to determine the mode Gruneisen parameters and also the value of Borns transverse effective charge. The calculated Borns transverse effective charge exhibits a linear reduction with increasing pressure implying an increase in covalency of nanowires under compression. The intensity of the Raman modes shows a strong enhancement as the energy of E1 band gap approaches the excitation energy, which has been discussed in terms of resonant Raman scattering. An indication of structural phase transformation has been observed above pressure 10.87 GPa. We propose this transformation may be from wurtzite to rock salt phase although further experimental and theoretical confirmations are needed.
The Kondo lattice antiferromagnet YbNiSi3 was investigated by neutron scattering. The magnetic structure of YbNiSi3 was determined by neutron diffraction on a single-crystalline sample. Inelastic scattering experiments were also performed on a pulverized sample to study the crystalline electric field (CEF) excitations. Two broad CEF excitations were observed, from which the CEF parameters were determined. The temperature dependence of the magnetic susceptibility chi and the magnetic specific heat Cmag were calculated using the determined CEF model, and compared with previous results.
NMR is the technique of election to probe the local properties of materials. Herein we present the results of density functional theory (DFT) textit{ab initio} calculations of the NMR parameters for fluorapatite (FAp), a calcium orthophosphate mineral belonging to the apatite family, by using the GIPAW method [Pickard and Mauri, 2001]. Understanding the local effects of pressure on apatites is particularly relevant because of their important role in many solid state and biomedical applications. Apatites are open structures, which can undergo complex anisotropic deformations, and the response of NMR can elucidate the microscopic changes induced by an applied pressure. The computed NMR parameters proved to be in good agreement with the available experimental data. The structural evaluation of the material behavior under hydrostatic pressure (from --5 to +100 kbar) indicated a shrinkage of the diameter of the apatitic channel, and a strong correlation between NMR shielding and pressure, proving the sensitivity of this technique to even small changes in the chemical environment around the nuclei. This theoretical approach allows the exploration of all the different nuclei composing the material, thus providing a very useful guidance in the interpretation of experimental results, particularly valuable for the more challenging nuclei such as $^{43}$Ca and $^{17}$O.
This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high pressure. The elastic properties such as the elastic constants Cij bulk modulus, shear modulus, Young modulus, anisotropic factor, Pugh ratio, Poisson ratio are calculated and analyzed. Mechanical stability of SnO at all pressure are confirmed by using Born stability criteria in terms of elastic constants and are associated with ductile behaviour based on G/B ratios. It is also found that SnO exhibits very high anisotropy. The energy band structure and density of states are also calculated and analyzed. The results show the semiconducting and metallic properties at 0 (zero) and high pressure, respectively. Furthermore, the optical properties such as dielectric function, refractive index, photoconductivity, absorption coefficients, loss function and reflectivity are also calculated. All the results are compared with those of the SnO where available but most of the results at high pressure are not compared due to unavailability of the results.
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