Related papers: Interplay of chemical pressure and hydrogen insert…
Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. Grain boundaries (GBs) play a critical role in this…
Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…
Rare-earth superhydrides have attracted considerable attention because of their high critical superconducting temperature under extreme pressures. They are known to have localized valence electrons, implying strong electronic correlations.…
Recent experiments on Pd$_{3}$Fe intermetallics [Phys. Rev. Lett. 102, 237202 (2009)] have revealed that the system behaves like a classical invar alloy under high pressure. The experimental pressure-volume relation suggests an anomalous…
The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing Born-Oppenheimer molecular dynamics…
Effect of hydrostatic pressure and magnetic field on electrical resistance of the Kondo-like perovskite manganese oxide, La$_{0.1}$Ce$_{0.4}$Sr$_{0.5}$MnO$_3$ with a ferrimagnetic ground state, have been investigated up to 2.1 GPa and 9 T.…
We perform first-principle calculations of elemental cerium and compute its pressure-temperature phase diagram, finding good quantitative agreement with the experiments. Our calculations indicate that, while a signature of the…
The rare-earth metal hydrides with clathrate structures have been highly attractive because of their promising high-$T_{\rm c}$ superconductivity at high pressure. Recently, cerium hydride CeH$_9$ composed of Ce-encapsulated clathrate H…
We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure $Im\bar{3}m$ and $R3m$ phases by first-principles density-functional-theory calculations. On…
To assess the degree of equilibration of the matter created in heavy-ion reactions at low to intermediate beam energies, a hadronic transport approach (SMASH) is employed. By using a coarse-graining method, we compute the energy momentum…
We derive from first principles the existence of a low-frequency plasmon in a strongly coupled three-dimensional homogeneous electron gas (HEG). From its dispersion and its satisfaction of the 3rd frequency sum rule we identify it with the…
The effects of a finite system volume on thermodynamic quantities, such as the pressure, energy density, specific heat, speed of sound, conserved charge susceptibilities and correlations, in hot and dense strongly interacting matter are…
Strong shear thickening and jamming in dense suspensions are driven by friction as particles are sheared into contact. Control over these frictional interactions can be achieved via particle shape and roughness, and also via the particles'…
We investigated the magnetic behavior of metal hydrides FeH$_{x}$, CoH$_{x}$ and NiH$_{x}$ for several concentrations of hydrogen ($x$) by using Density Functional Theory calculations. Several structural phases of the metallic host: bcc…
Motivated by recent reports of H$_3$LiIr$_2$O$_6$ as a spin-orbital-entangled quantum liquid, we investigate via a combination of density functional theory and non-perturbative exact diagonalization the microscopic nature of its magnetic…
The observation of large intrinsic anomalous Hall conductivity (AHC) in the non-collinear antiferromagnetic (AFM) phase of the Weyl semimetal Mn$_3$Sn generates enormous interest in uncovering the entanglement between the real space…
We investigate the effect of pressure on the electronic and magnetic states of CdV$_2$O$_4$ by using ab initio electronic structure calculations. The Coulomb correlation and spin-orbit coupling play important role in deciding the…
We have applied the bond valence method to cerium oxides to determine the oxidation states of the Ce ion at the various site symmetries of the crystals. The crystals studied include cerium dioxide and the two sesquioxides along with some…
We report a study of the La$_{1-x}$Ce$_x$FeSiH solid solution ($0 \leq x \leq 1$), a family of intermetallic hydrides of ZrCuSiAs-type structure, with space group $P4/nmm$. For low cerium concentrations $x \leq 0.20$, we observe the…
Cerium is a fascinating element due to its diverse physical properties, which include forming various crystal structures ($\gamma$, $\alpha$, $\alpha^{'}$, $\alpha^{''}$ and $\epsilon$), mixed valence behavior and superconductivity, making…