Related papers: Potassium under pressure: electronic origin of com…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
The semimetallic Group V elements display a wealth of correlated electron phenomena due to a small indirect band overlap that leads to relatively small, but equal, numbers of holes and electrons at the Fermi energy with high mobility. Their…
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…
X-ray and electron diffraction measurements on the metal-insulator (M-I) transition compound PrRu$_4$P$_{12}$ have revealed the emergence of a periodic ordering of charge density around the Pr atoms. It is found that the ordering is…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
Here we report the electronic structure of FeS, a recently identified iron-based superconductor. Our high-resolution angle-resolved photoemission spectroscopy studies show two hole-like ($\alpha$ and $\beta$) and two electron-like ($\eta$…
The geometrical and electronic structure of tripotassium doped phenanthrene, \ce{K3C14H10}, have been studied by first-principles density functional theory. The main effect of potassium doping is to inject charge in the narrow phenanthrene…
Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing…
I discuss the behaviour of Group 1 and 2 elements under pressure, describing crystallography based on diamond anvil pressure cell experiments and electronic structure calculations. In addition to these precise methods, we discuss more…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
Alkali metals exhibit unexpected structures and electronic behavior at high pressures. Compression of metallic sodium (Na) to 200 GPa leads to the stability of a wide-band-gap insulator with the double hexagonal hP4 structure. Post-hP4…
We investigate the electronic structure of americium (Am) across its four experimentally confirmed high-pressure phases Am-I (P63/mmc), Am-II (Fm-3m), Am-III (Fddd), and Am-IV (Pnma) up to 100 GPa, using density functional theory combined…
Field-induced assembly of colloidal particles into structures of desired configurations is extremely relevant from the viewpoint of producing field-assembled micro-swimmers and reconfigurable smart materials. However, the behaviour of…
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
Recently reported structural complexity and superconducting transition in lithium under pressure has increased the interest in light alkalis, otherwise considered as simple metals and well known systems under normal conditions. In this work…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
We argue that an ionic lattice surrounded by a Fermi liquid changes phase several times under pressure, oscillating between the symmetric phase and a low-symmetry dimerized structure, as a consequence of Friedel oscillations in the pair…
A number of transition metal hydrides with close-packed metal sublattices of fcc or hcp structures with hydrogen in octahedral interstitial positions were obtained by the high-pressure hydrogen technique described by Ponyatovskii et al,…
The electronic structure of pure niobium and the niobium-titanium alloy Nb$_{0.44}$Ti$_{0.56}$ in the bcc-phase at pressures up to $250$ GPa is investigated, to reveal possible factors conducing toward the robust superconductivity reported…