Related papers: Pressure-induced structural transitions in MgH${_2…
In this study, we investigate the effect of Mg incorporation on the relative phase stability of the four primary Ga$_2$O$_3$ polymorphs using density functional theory (DFT) calculations, with the goal of rationalizing experimental…
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF$_{4}$ molecules in gas phase was reported before, the molecules show strong instabilities and dissociate.…
A new ternary intermetallic compound $\mathrm{Pr_2Rh_2Ga}$ was synthesized by arc-melting and was characterized by powder X-ray diffraction (PXRD), magnetization, heat capacity $\mathrm{C}_p(\textit{T})$, and electrical resistivity…
In addition to its promising potential for applications, GaV4S8 shows very interesting physical properties with temperature and magnetic field. These properties can be tuned by applying hydrostatic pressure in order to reveal and understand…
Uranium manganese germanide, UMn2Ge2, crystallizes in body-centered tetragonal ThCr2Si2 structure with space group I4/mmm, a = 3.993A and c = 10.809A under ambient conditions. Energy dispersive X-ray diffraction was used to study the…
In this article we report the structural stability of Er$_2$Ti$_2$O$_7$ cubic pyrochlore with pressure using x-ray diffraction, Raman spectroscopy, photoluminescence, x-ray absorption and ab-initio calculations. Our studies establish a…
The static and dynamic properties of liquid Si at high-pressure have been studied using the orbital free ab-initio molecular dynamics method. Four thermodynamic states at pressures 4, 8, 14 and 23 GPa are considered. The calculated static…
Layered SnAs-based Zintl compounds exhibit a distinctive electronic structure, igniting extensive research efforts in areas of superconductivity, topological insulators and quantum magnetism. In this paper, we systematically investigate the…
The crystal structure, magnetic ordering, and electrical resistivity of TlFe1.6Se2 were studied at high pressures. Below ~7 GPa, TlFe1.6Se2 is an antiferromagnetically ordered semiconductor with a ThCr2Si2-type structure. The…
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…
Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory…
In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (Mg$_x$Sc$_y$H$_z$) under high pressure ($100 \le P \le 200$ GPa) were performed using the evolutionary algorithm and first-principles calculations. Based on…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
Pressure-dependent transport measurements of Ir$_{1-x}$Pt$_x$Te$_2$ are reported. With increasing pressure, the structural phase transition at high temperatures is enhanced while its superconducting transition at low temperatures is…
Layered molybdenum dichalchogenides are semiconductors whose gap is controlled by delicate interlayer interactions. The gap tends to drop together with the interlayer distance, suggesting collapse and metallization under pressure. We…
Due to its far-reaching applications in geophysics and materials science, quartz has been one of the most extensively examined materials under dynamic compression. Despite 50 years of active research, questions remain concerning the…
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction. We reveal a rich sequence of structural transformations,…
High pressure behavior of potassium chlorate (KClO$_3$) has been investigated from 0-10 GPa by means of first principles density functional theory (DFT) calculations. The calculated ground state parameters, transition pressure and phonon…
The structural properties of LaRu$_2$P$_2$ under external pressure have been studied up to 14 GPa, employing high-energy x-ray diffraction in a diamond-anvil pressure cell. At ambient conditions, LaRu$_2$P$_2$ (I4/mmm) has a tetragonal…
Understanding of recently reported putative close-to-room-temperature superconductivity in C-S-H compounds at 267 GPa demands reproducible synthesis protocol as well as knowledge of its structure and composition. We synthesized C-S-H…