Related papers: Novel structural evolution of several nanolaminate…

In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…

We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…

Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…

We have performed ab initio calculations for new high-pressure phase of Ca-VI between 158-180 GPa. The study includes elastic parameters of mono- and poly-crystalline aggregates, electronic band structure, lattice dynamics and…

We report the first observation of a pressure-induced breakdown of the 3D-DSM state in Cd3As2, evidenced by a series of in-situ high-pressure synchrotron X-ray diffraction (XRD) and single crystal transport measurements. We find that Cd3As2…

Based on density functional calculations, we propose that ZrMn_2 is a polymorphic material. We predict that at low temperatures the cubic C15, and the hexagonal C14 and C36 structures of the Laves phase compound ZrMn_2 are nearly equally…

$\mathrm{Ba}\mathrm{Ni}_{2}\mathrm{As}_{2}$, a structural-analogue to the iron-based parent compound $\mathrm{Ba}\mathrm{Fe}_{2}\mathrm{As}_{2}$, offers a unique platform to study the interplay between superconductivity, charge density…

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…

Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…

The crux of understanding the superconducting mechanism in pressurized Ruddlesden-Popper nickelates hinges on elucidating their structural phases. Under ambient conditions, the trilayer nickelate La4Ni3O10 stabilizes in a twinned monoclinic…

High hardness and toughness are generally considered mutually exclusive properties for single-crystal ceramics. Combining experiments and ab initio molecular dynamics (AIMD) atomistic simulations at room temperature, we demonstrate that…

Structural, magnetization, phonon behavior, and dielectric response of nano-crystalline Gd$_2$CoMnO$_6$ have been presented in this paper. The study shows that the material crystallizes in $\textit{P2$_1$/n}$ phase group of the monoclinic…

We report the evolution of charge density wave states under pressure for two NbS3 phases triclinic (phase I) and monoclinic (phase II) at room temperature. Raman and X-ray diffraction (XRD) techniques are applied. The x-ray studies on the…

We have investigated the influence of Ca ions substitution on the structural and superconducting properties of (Nd1-xCax)(Ba1.6La0.4)Cu3Oz system. Magnetization, X-ray diffraction and neutron diffraction studies have been carried out on a…

Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…

A detailed high pressure investigation is carried out using x-ray diffraction, Raman spectroscopy and low temperature resistivity measurements on hexagonal ZrSe$_{2}$ having an excess of 3 at.\% Zr. Structural studies show that the sample…

We measured the electrical resistivity and ac magnetic susceptibility of BaFe2As2 and SrFe2As2 single crystals under pressure using a cubic anvil apparatus. For BaFe2As2, the antiferromagnetic (AF) and structural transitions are suppressed…

The structural and magnetic properties of BaMn2Si2O7 have been investigated. The magnetic susceptibility and specific heat, measured using single crystals, suggest that the quasi-one-dimensional magnetism originating from the loosely…

Three new phases of ternary transitional metal carbides, namely MAX phases, Nb4SiC3, Nb4GeC3 and Nb4GaC3 were proposed by means of density functional theory, and they were all predicted to be mechanically stable. It was figured out that the…

Rattling-induced superconductivity in the {\beta}-pyrochlore oxide KOs2O6 is investigated under high pressure up to 5 GPa. Resistivity measurements in a high-quality single crystal reveal a gradual decrease in the superconducting transition…