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High pressure x-ray diffraction up to 30 GPa and resonant emission x-ray spectroscopy and partial fluorescence yield x-ray absorption spectroscopy up to 52 GPa were used to study how the structural and electronic properties of UTe$_2$ evolve with pressure at room temperature. An orthorhombic to tetragonal phase transition was observed to occur between 5 and 7 GPa, with a large volume collapse of nearly 11% and a nearest U-U distance increase by about 4%. This lower to higher symmetry transition suggests less 5f electron participation in bonding when the weakly correlated superconducting phase in the tetragonal structure of UTe$_2$ appears. Beyond 7 GPa, no new structural transitions were found up to 30 GPa. The resonant x-ray emission spectra clearly demonstrate an intermediate valence of U, nearly +3.74 at 1.8 GPa and room temperature, and reveal that the U valence shifts towards 4+, passes through a peak at 2.8 GPa, and then decreases towards 3+ and settles down to a nearly constant value above 15 GPa. These experiments reveal that some fundamental structural and valence changes occur in UTe2 at relatively low pressures, which could be responsible for the interplay between unconventional superconductivity, magnetic ordering, and weakly correlated superconductivity that is manifested in the temperature-pressure phase diagram of UTe2., Comment: 20 pages, 8 figures, 1 table

The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological implications as a possible constituent at the Earth's core mantle boundary (CMB). The phase transition behavior and lattice dynamics of FeSi under different P-T conditions remain elusive. A previous theoretical work predicted a pressure induced B20-B2 transition at ambient temperature, yet the transition is only observed at high P-T conditions in the experiments. Furthermore, the closing of the electronic gap due to a dramatic renormalization of the electronic structure and phonon anomalies has been reported based on density function calculations. In this study we have performed high pressure powder diffraction and Nuclear Resonant Inelastic X-ray Scattering (NRIXS) measurements up to 120 GPa to understand the phase stability and the lattice dynamics. Our study shows evidence for a nonhydrostatic stress induced B20-B2 transition in FeSi around 36 GPa for the first time. The Fe partial phonon density of states (PDOS) and thermal parameters were derived from NRIXS up to 120 GPa with the density function theoretical (DFT) calculations. These calculations further predict and are consistent with pressure-induced metallization and band gap closing around 12 GPa., Comment: 8 pages, 6 figures and supplementary information

This joint experimental and theoretical study of the structural, vibrational and electrical properties of rhombohedral SnSb2Te4 at high pressure unveils the internal mechanisms of its compression. The equation of state and the internal polyhedral compressibility, the symmetry and behavior of the Raman-active modes and the electrical behavior of this topological insulator under compression have been discussed and compared with the parent binary alpha-Sb2Te3 and SnTe compounds and with related ternary compounds. Our X-ray diffraction and Raman measurements together with theoretical calculations, which include topological electron density and electronic localization function analysis, evidence the presence of an isostructural phase transition around 2 GPa and a Fermi resonance around 3.5 GPa. The Raman spectrum of SnSb2Te4 shows vibrational modes that are forbidden in rocksalt SnTe; thus showing a novel way to experimentally observe the forbidden vibrational modes of some compounds. Additionally, since SnSb2Te4 is an incipient metal, like its parent binary compounds, we establish a new criterion to identify the recently proposed metavalent bonding in complex materials when different bond characters coexist in the system. Finally, SnSb2Te4 exhibits a pressure-induced decomposition into the high-pressure phases of its parent binary compounds above 7 GPa, which is supported by an analysis of their formation enthalpies. We have framed the behavior of SnSb2Te4 within the extended orbital radii map of BA2Te4 compounds, which paves the way to understand the pressure behavior and stability ranges of other layered van der Waals-type compounds with similar stoichiometry.

We report here the combined results of angle-dispersive x-ray diffraction experiments performed on ThGeO4 up to 40 GPa and total-energy density-functional theory calculations. Zircon-type ThGeO4 is found to undergo a pressure-driven phase transition at 11 GPa to the tetragonal scheelite structure. A second phase transition to a monoclinic M-fergusonite type is found beyond 26 GPa. The same transition has been observed in samples that crystallize in the scheelite phase at ambient pressure. No additional phase transition or evidence of decomposition of ThGeO4 has been detected up to 40 GPa. The unit-cell parameters of the monoclinic high-pressure phase are a = 4.98(2) A, b = 11.08(4) A, c = 4.87(2) A, and beta = 90.1(1), Z = 4 at 28.8 GPa. The scheelite-fergusonite transition is reversible and the zircon-scheelite transition non-reversible. From the experiments and the calculations, the room temperature equation of state for the different phases is also obtained. The anisotropic compressibility of the studied crystal is discussed in terms of the differential compressibility of the Th-O and Ge-O bonds., Comment: 24 pages, 5 figures, 2 tables

Room temperature angle-dispersive x-ray diffraction measurements on spinel ZnGa2O4 up to 56 GPa show evidence of two structural phase transformations. At 31.2 GPa, ZnGa2O4 undergoes a transition from the cubic spinel structure to a tetragonal spinel structure similar to that of ZnMn2O4. At 55 GPa, a second transition to the orthorhombic marokite structure (CaMn2O4-type) takes place. The equation of state of cubic spinel ZnGa2O4 is determined: V0 = 580.1(9) A3, B0 = 233(8) GPa, B0'= 8.3(4), and B0''= -0.1145 GPa-1 (implied value); showing that ZnGa2O4 is one of the less compressible spinels studied to date. For the tetragonal structure an equation of state is also determined: V0 = 257.8(9) A3, B0 = 257(11) GPa, B0'= 7.5(6), and B0''= -0.0764 GPa-1 (implied value). The reported structural sequence coincides with that found in NiMn2O4 and MgMn2O4., Comment: 20 pages, 4 figures, 2 Tables

The structural behaviour of CsCdF3 under pressure is investigated by means of theory and experiment. High-pressure powder x-ray diffraction experiments were performed up to a maximum pressure of 60 GPa using synchrotron radiation. The cubic $Pm\bar{3}m$ crystal symmetry persists throughout this pressure range. Theoretical calculations were carried out using the full-potential linear muffin-tin orbital method within the local density approximation and the generalized gradient approximation for exchange and correlation effects. The calculated ground state properties -- the equilibrium lattice constant, bulk modulus and elastic constants -- are in good agreement with experimental results. Under ambient conditions, CsCdF3 is an indirect gap insulator with the gap increasing under pressure.

SrMoO4 was studied under compression up to 25 GPa by angle-dispersive x-ray diffraction. A phase transition was observed from the scheelite-structured ambient phase to a monoclinic fergusonite phase at 12.2(9) GPa with cell parameters a = 5.265(9) A, b = 11.191(9) A, c = 5.195 (5) A, and beta = 90.9, Z = 4 at 13.1 GPa. There is no significant volume collapse at the phase transition. No additional phase transitions were observed and on release of pressure the initial phase is recovered, implying that the observed structural modifications are reversible. The reported transition appeared to be a ferroelastic second-order transformation producing a structure that is a monoclinic distortion of the low-pressure phase and was previously observed in compounds isostructural to SrMoO4. A possible mechanism for the transition is proposed and its character is discussed in terms of the present data and the Landau theory. Finally, the EOS is reported and the anisotropic compressibility of the studied crystal is discussed in terms of the compression of the Sr-O and Mo-O bonds., Comment: 36 pages, 9 figures, 1 table

We report a novel high pressure structural sequence for the functionally graded thermoelectric, narrow band gap semiconductor AgSbTe$_{2}$, using angle dispersive x-ray diffraction in a diamond anvil cell with synchrotron radiation at room temperature. The compound undergoes a B1 to B2 transition; the transition proceeds through an intermediate amorphous phase found between 17-26 GPa that is quenchable down to ambient conditions. The pressure induced structural transition observed in this compound is the first of its type reported in this ternary cubic family, and it is new for the B1-B2 transition pathway reported to date. Density Functional Theory (DFT) calculations performed for the B1 and B2 phases are in good agreement with the experimental results., Comment: 4 pages, 3 figures

We report the pressure dependence of the structural parameters of the non-oxide perovskite superconductor MgCNi$_{3}$ up to 32 GPa using a diamond anvil cell and synchrotron x-rays at room temperature. The structure of the compound remains in the Pm-3m cubic symmetry throughout the pressure range. The bulk modulus $B_{0}=156.9\pm0.2$GPa with $B_{0}^{\prime}=9.8$obtained by fitting the pressure-volume data is in good agreement with theoretical calculations reported earlier. An anomalous shift of the (111) and (200) lines observed above 9 GPa indicates a possible local short range distortion that is consistent with earlier studies., Comment: 9 Pages, 3 Figures, 1 Table

The lattice parameters of the tetragonal compounds Ce$M$In$_{5}$ and Ce$_{2}M$In$_{8}$($M=$Rh, Ir and Co) have been studied as a function of pressure up to 15 GPa using a diamond anvil cell under both hydrostatic and quasihydrostatic conditions at room temperature. The addition of $M$In$_{2}$ layers to the parent CeIn$_{3}$ compound is found to stiffen the lattice as the 2-layer systems (average of bulk modulus values $B_{0}$ is 70.4 GPa) have a larger $B_{0}$ than CeIn$_{3}$ (67 GPa), while the 1-layer systems with the are even stiffer (average of $B_{0}$ is 81.4 GPa). Estimating the hybridization using parameters from tight binding calculations shows that the dominant hybridization is $fp$ in nature between the Ce and In atoms. The values of $V_{pf}$ at the pressure where the superconducting transition temperature $T_{c}$ reaches a maximum is the same for all Ce$M$In$_{5}$ compounds. By plotting the maximum values of the superconducting transition temperature $T_{c}$ versus $c/a$ for the studied compounds and Pu-based superconductors, we find a universal $T_{c}$ versus $c/a$ behavior when these quantities are normalized appropriately. These results are consistent with magnetically mediated superconductivity., Comment: Updated version resubmitted to Phys. Rev. B

In heavy fermion materials superconductivity tends to appear when long range magnetic order is suppressed by chemical doping or applying pressure. Here we report heat capacity measurements on diluted alloyes of the heavy fermion superconductor CeRhIn_5;. Heat capacity measurements have been performed on CeRh_{1-y}Ir_{y}In_5; (y <= 0.10) and Ce_{1-x}La_{x}Rh_{1-y}Ir_{y}In_5; (x <= 0.50) in applied fields up to 90 kOe to study the affect of doping and magnetic field on the magnetic ground state. The magnetic phase diagram of CeRh_{0.9}Ir_{0.1}In_5; is consistent with the magnetic structure of CeRhIn_5; being unchanged by Ir doping. Doping of Ir in small concentrations is shown to slightly increase the antiferromagnetic transition temperature T_{N} (T_{N}=3.8 K in the undoped sample). La doping which causes disorder on the Ce sublattice is shown to lower T_{N} with no long range order observed above 0.34 K for Ce_{0.50}La_{0.50}RhIn_5;. Measurements on Ce_{0.50}La_{0.50}RhIn_5; show a coexistence of short range magnetic order and non-Fermi-liquid behavior. This dual nature of the Ce 4f-electrons is very similar to the observed results on CeRhIn_5; when long range magnetic order is suppressed at high pressure., Comment: 8 pages, 9 figures

The structure of the quasi two dimensional heavy fermion antiferromagnet CeRhIn$_{5}$ has been investigated as a function of pressure up to 13 GPa using a diamond anvil cell under both hydrostatic and quasihydrostatic conditions at room (T=295 K) and low (T=10 K) temperatures. Complementary resonant ultrasound measurements were performed to obtain the complete elastic moduli. The bulk modulus ($B\approx 78$ GPa) and uniaxial compressibilities ($\kappa_{a}$ $=3.96\times $ $10^{-3}$ GPa$^{-1}$ and $% \kappa_{c}$ $=4.22\times $ $10^{-3}$ GPa$^{-1}$) found from pressure-dependent x-ray diffraction are in good agreement with the ultrasound measurements. Unlike doping on the Rh site where $T_{c}$ increases linearly with the ratio of the tetragonal lattice parameters $c/a,$ no such correlation is observed under pressure; instead, a double peaked structure with a local minimum around 4-5 GPa is observed at both room and low temperatures., Comment: 6 pages, 6 figures, accepted for publication in PRB (edited text and figures)