Related papers: Ab initio study of compressed Ar(H2)2: structural …
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Magnesium hydride (MgH2) is a promising material for hydrogen storage because of its abundance and beneficial properties, such as high storage capacity and cost-effectiveness under mild conditions. Despite of these benefits, MgH2…
CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…
A comprehensive study of the structural properties of the heavily investigated rare-earth A2Ir2O7 series under extreme conditions is presented. The series is covered by studying iridates with A = Pr, Sm, Dy-Lu. Temperature- and…
The electronic structures of four Laves phase iron compounds (e.g. YFe$_2$, ZrFe$_2$, LuFe$_2$ and HfFe$_2$) have been calculated by the state-of-the-art full potential electronic structure code. The magnetic moments collapse under…
Glasses derive their functional properties from complex relaxation dynamics that remain enigmatic under extreme conditions. While the temperature dependence of these relaxation processes is well-established, their behavior under…
The real-time dynamics of topological defects and turbulent configurations of gauge fields for electric and magnetic confinement are studied numerically within a 2+1D Abelian Higgs model. It is shown that confinement is appearing in such…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
The compression of arsenolite (cubic As2O3) has been studied from a joint experimental and theoretical point of view. Experimental X-ray diffraction and Raman scattering measurements of this molecular solid at high pressures with different…
The structural and magnetic phase transitions of the ternary iron arsenides SrFe2As2 and EuFe2As2 were studied by temperature-dependent x-ray powder diffraction and 57-Fe Moessbauer spectroscopy. Both compounds crystallize in the tetragonal…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
The structure of the material responsible for the room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride [Nature, 615, 244 (2023)] has not been conclusively determined. Herein, density…
The changes of magnetic properties upon heat treatment of a metastable supersaturated solid solution processed by severe plastic deformation are investigated by in-situ AC-hysteresis measurements. Data are analyzed in the framework of…
We studied the effect of hydrostatic pressure (P) on the structural phase transitions and superconductivity in the ternary and pseudo-ternary iron arsenides CaFe2As2, BaFe2As2, and (Ba0.55K0.45)Fe2As2, by means of measurements of electrical…
We prepared MgB$_{2-x}$Be$_{x}$ ($x=0$, 0.2, 0.3, 0.4, and 0.6) samples where B is substituted with Be. MgB$_{2}$ structure is maintained up to $x=0.6$. In-plane and inter-plane lattice constants were found to decrease and increase,…
We present the structural, magnetic, thermal and ab-plane electronic transport properties of single crystals of CaCu1.7As2 grown by the self-flux technique that were investigated by powder x-ray diffraction, magnetic susceptibility chi,…