Related papers: Pressure induced structural phase transition in so…

We present the magnetic and structural properties of [Cu(pyrazine)$_{0.5}$(glycine)]ClO$_4$ under applied pressure. As previously reported, at ambient pressure this material consists of quasi-two-dimensional layers of weakly coupled…

Motivated by an experimental finding that the successive phase transitions in $\alpha$-Sr$_2$CrO$_4$ observed at ambient pressure ceases to exist under high pressures, we carry out the density-functional-theory-based electronic structure…

Room temperature angle-dispersive x-ray diffraction measurements on zircon-type EuVO4, LuVO4, and ScVO4 were performed up to 27 GPa. In the three compounds we found evidence of a pressure-induced structural phase transformation from zircon…

The crystal structure of the layered, perovskite-related LaTiO_3.41 (La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The ambient-pressure phase was found…

Despite the technological significance of the tetragonal PbTiO3 for the piezoelectric transducer industry, its high pressure behaviour is quite controversial as two entirely different scenarios, involving pressure induced (1) morphotropic…

Pb$_2$CoOsO$_6$ is a newly synthesized polar metal in which inversion symmetry is broken by the magnetic frustration in an antiferromagnetic ordering of Co and Os sublattices. The coupled magnetic and structural transition occurs at 45 K at…

The first-principles periodic linear combination of atomic orbitals method within the framework of density functional theory implemented in the CRYSTAL06 code has been applied to explore effect of pressure on the Compton profiles and…

In order to explore the driving mechanism of the concomitant metal-insulator and structural transitions in quasi-one-dimensional hollandite K$_{2}$Cr$_{8}$O$_{16}$, electronic structures and phonon properties are investigated by employing…

The rapid variation of the superconductivity Tc in hydride sulfur (H3S) under high pressure [A. Drozdov et al, Nature 525, 73 (2015); M. Einaga et al, arXiv: 1509.03156] in a vicinity Pcr=123GPa is interpreted in terms of the 1st order…

The high-pressure behaviour of Na$_2$CuF$_4$ is explored by powder neutron diffraction and density functional theory (DFT) calculations. A first-order phase transition is observed to take place between 2.4 - 2.9 GPa, involving a…

Using $\textit{ab-initio}$ crystal structure prediction we study the high-pressure phase diagram of $\textit{A}BiO_3$ bismuthates ($A$=Ba, Sr, Ca) in a pressure range up to 100$~$GPa. All compounds show a transition from the low-pressure…

Thallium copper chloride is a quantum spin liquid of S = 1/2 Cu^2+ dimers. Interdimer superexchange interactions give a three-dimensional magnon dispersion and a spin gap significantly smaller than the dimer coupling. This gap is closed by…

Studying the effect of high pressure (exceeding 10 kbar) on the structure of solids allows to gain deeper insight in the mechanism governing crystal structure stability. Here we report a study on the high-pressure behaviour of zinc…

We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…

High-pressure can transform the structures and compositions of materials either by changing the relative strengths of bonds or by altering the oxidation states of atoms. Both effects cause unconventional compositions in novel compounds that…

The crystal structures of the quasi-one-dimensional organic salts (TMTTF)$_2$PF$_6$ and (TMTSF)$_2$PF$_6$ were studied by pressure-dependent x-ray diffraction up to 10 GPa at room temperature. The unit-cell parameters exhibit a clear…

We have investigated structural and magnetic phase transitions under high pressures in a quaternary rare earth transition metal arsenide oxide NdCoAsO compound that is isostructural to high temperature superconductor NdFeAsO. Four-probe…

A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…

High-temperature and high-pressure experiments were conducted on columbite-type ZnNb2O6, reaching temperatures up to 873 K at ambient pressure and pressures up to 30 GPa at ambient temperature, respectively. Through systematic analysis…

Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…