Related papers: Crystal structural evolution of Ru$_3$Sn$_7$ under…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
Thermoelectric (Bi1-x Sbx)2Te3 (BST-x) compounds with x=0.2, 0.7 and 0.9 have been studied using synchrotron angle-dispersive powder x-ray diffraction in a diamond anvil cell up to 25 GPa (at room temperature). The results clearly indicate…
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory…
The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have…
We report a comprehensive study of Sperrylite (PtAs2), the main platinum source in natural minerals, as a function of applied pressures up to 150 GPa. While no structural phase transition was detected from pressure-dependent X-ray…
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…
The recent discovery of pressure-induced superconductivity in La$_3$Ni$_2$O$_7$ has established a novel platform for studying unconventional superconductors. However, achieving superconductivity in this system currently requires relatively…
Superatomic crystal is a class of hierarchical materials composed of atomically precise clusters assembled via van der Waals or covalent-like interactions. AuTe$_2$Se$_{4/3}$, an all-inorganic superatomic superconductor exhibiting…
The effects of high pressure on the crystal structure of orthorhombic (Pnma) perovskite type cerium scandate have been studied in situ under high pressure by means of synchrotron x-ray powder diffraction, using a diamond anvil cell. We have…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
We report the crystal structure of a new polymorph of Ca$_3$P$_2$, and an analysis of its electronic structure. The crystal structure was determined through Rietveld refinements of powder synchrotron x-ray diffraction data. Ca$_3$P$_2$ is…
The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…
Layered ruthenates are prototype materials with strong structure-property correlations. We report the structural and physical properties of double-layered perovskite Sr3(Ru1-xMnx)2O7 single crystals with 0<=x<=0.7. Single crystal x-ray…
Despite their electronic dominance, cubic diamond structured Si and Ge, are optoelectronically deficient. Recent work indicates, however, that a volume-expanded hexagonal Ge modification can exhibit intensely sought, superior optoelectronic…
The insulating ferrimagnet Cu2OSeO3 shows a rich variety of phases such as skyrmion lattice and helical magnetism controlled by interplay of different exchange interactions which can be tuned by external pressure. In this work we have…
Optical conductivity [$\sigma(\omega)$] of CeRhIn$_5$ and YbNi$_3$Ga$_9$ have been measured at external pressures to 10 GPa and at low temperatures to 6 K. Regarding CeRhIn$_5$, at ambient pressure the main feature in $\sigma(\omega)$ is a…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
Solid hydrogen sulfide is well known as a typical molecular crystal but its stability under pressure is still under debate. Particularly, Eremets et al. found the high pressure superconductivity with $T_{c}\approx$ 190 K in a H$_{2}$S…
Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…
In kagome metals, flat electronic bands induced by frustrated hopping are a platform for strong electron correlations. In particular, a selective coupling of flat band states to certain kagome phonon modes is proposed as a universal origin…