相关论文: Interplay of chemical pressure and hydrogen insert…
The electronic and magnetic structures of $ {\rm ScFe_2} $ and of its dihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within the density functional theory (DFT) using the all electron augmented spherical wave (ASW) method…
The localized-itinerant nature of Ce-4$f$ valence electrons in heavy fermion compound CeIn$_{3}$ under pressure is studied thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The…
The electronic structures of CeRhSn and CeRuSn are self-consistently calculated within density functional theory using the local spin density approximation for exchange and correlation. In agreement with experimental findings, the analyses…
Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
The shear-jamming of dense suspensions can be strongly affected by molecular-scale interactions between particles, e.g. by chemically controlling their propensity for hydrogen bonding. However, hydrogen bonding not only enhances…
Hydrogen is a promising candidate for the light element in terrestrial planetary cores. Its incorporation into iron causes significant volume expansion, leading to a substantial density deficit. Although extensive studies have been…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
The effect of hydrostatic pressure on the incommensurate antiferromagnetic structure of CeRhIn5 is investigated with neutron diffraction using a He pressure cell. At 3.8 kbar, the staggered magnetic moment is 0.37(4) Bohr magneton per Ce at…
Iron sesquioxide (Fe2O3) displays pressure and temperature induced spin and structural transitions. Our calculations show that, density functional theory (DFT), in the generalized gradient approximation (GGA) scheme, is capable of capturing…
We report on the spin densities in CeRuSn determined at elevated and at low temperatures using polarized neutron diffraction. At 285 K, where the CeRuSn crystal structure, commensurate with the CeCoAl type, contains two different…
Cerium and its technologically relevant compounds are examples of anomalous mixed valency, originating from two competing oxidation states -- itinerant Ce$^{3+}$ and localized Ce$^{4+}$. Under applied stress, anomalous transitions are…
The experimental realization of high-temperature superconductivity in compressed hydrides H$_3$S and LaH$_{10}$ at high pressures over 150 GPa has aroused great interest in reducing the stabilization pressure of superconducting hydrides.…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
Calorimetry experiments under high pressure were used to clarify the interplay between different states such as superconductivity and antiferromagnetism in CeRhIn5, spin density wave and large moment antiferromagnetism in URu2Si2. Evidences…
In the pressure range 5-12 GPa the fractional valence of cerium is independent of pressure because of the coexistence of two or more structural phases. The observation of a single crystallographic structure in this pressure range arises…
A review is given of pressure induced valence transitions in f-electron systems calculated with the self-interaction corrected local spin density (SIC-LSD) approximation. These calculations show that the SIC-LSD is able to describe valence…
The dipole force components in nano-sized metal hydrides are quantitatively determined with curvature and x-ray diffraction measurements. Ab-initio density functional theory is used to calculate the dipole components and the symmetry of the…
Hydrogen absorption significantly alters the mechanical properties of steel. However, absorbed hydrogen also influences its electronic and magneto-structural properties, helping to interpret how hydrogen is incorporated. This study…
The settling of cohesive sediment is ubiquitous in aquatic environments. In the settling process, the silt particles show behaviors that are different from non-cohesive particles due to the influence of inter-particle cohesive force. While…