Related papers: Pressure-induced toroidal order in molecular Sn$_2…
The temperature dependent electrical resistivity of single crystalline SrFe2As2 and BaFe2As2 has been measured in a liquid medium, modified Bridgman anvil cell for pressures in excess of 75 kbar. These data allow for the determination of…
A nanometric Sb2Te3 rhombohedral phase was produced from Sb and Te by mechanical alloying for 3 hours and its structural stability was studied by synchrotron X-ray diffraction (XRD) and Raman spectroscopy (RS) measurements as a function of…
The recent discovery of superconductivity in BaFe$_2$S$_3$ [Takahashi {\it et al.}, Nat. Mater. {\bf 14}, 1008 (2015)] has stimulated considerable interest in 123-type iron chalcogenides. This material is the first reported iron-based…
The ferroelectric nematic phase (N$_{\text{F}}$) has quickly become the most studied system in liquid crystal research. In this work, we investigate the origin of such polar structure by studying a compound for which the N$_{\text{F}}$…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…
We present an \textit{ab-initio} study of the quasi-2D layered perovskite Sr$_3$Hf$_2$O$_7$ com\-pound, performed within the framework of the Density Functional Theory and lattice dynamics analysis. At high temperatures, this compound takes…
We study the two-step spin crossover in a double-layered elastic model based on transition metal complexes each taking high spin (HS) and low spin (LS) states. Here, only the simplest elastic interactions between adjacent molecules are…
Here we report the discovery of pressure-induced superconductivity in quasi-one-dimensional $\mathrm{Ta}_2 \mathrm{PdSe}_6$, through a combination of electrical transport, synchrotron x-ray diffraction, and theoretical calculations. Our…
Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…
The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence of novel quantum phenomena. In this work, we address the…
The pressure- and anion-dependent electronic structure of EuX (X=Te, Se, S, O) monochalcogenides is probed with element- and orbital-specific X-ray absorption spectroscopy in a diamond anvil cell. An isotropic lattice contraction enhances…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
Alkali superoxides differ from conventional transition metal magnets, exhibit magnetism from partially occupied oxygen molecular $\pi^*$-orbitals. Among them, CsO$_2$ stands out for its potential to exhibit novel quantum collective…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
Carbon disulfide, CS$_2$, is an archetypal double-bonded molecular system belonging to the rich class of group IV-group VI, AB$_2$ compounds. It is widely and since long time believed that upon compression at several GPa a polymeric chain…
It is widely perceived that the correlation effect may play an important role in several unconventional superconducting families, such as cuprate, iron-based and heavy-fermion superconductors. The application of high pressure can tune the…
Structural, magnetic and electrical-transport properties of {\alpha}-LiFeO2, crystallizing in the rock salt structure with random distribution of Li and Fe ions, have been studied by synchrotron X-ray diffraction, 57Fe M\"ossbauer…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…