Related papers: Interplay of chemical pressure and hydrogen insert…
In this paper, we explore the effect of H and its bonding configurations on the defect state density and orbital localization of hydrogenated amorphous Si (a-Si:H)/crystalline Si (c-Si) heterostructures using density functional theory (DFT)…
A constraint on a long-range spin-dependent interaction $\alpha^{\prime\prime}({\bf s}_1\cdot{\bf s}_2)\,{\rm e}^{-\lambda r}/r$, which can be induced by a pseudovector light boson, is presented. We study theoretical and experimental data…
The transferred hyperfine interaction between nuclear and electron spins in an heavy fermion material depends on the hybridization between the $f$-electron orbitals and those surrounding a distant nucleus. In CeMIn$_5$ (M=Rh, Ir, Co), both…
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…
The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not…
The rotation induced inhomogeneous problem is non-trivial and inevitable. In this paper a generic framework is developed to investigate the inhomogeneous condensate in a system of fermions under the presence of rotation. It is a…
We present a neutron scattering investigation of Ce1-xYxAl3 as a function of chemical pressure, which induces a transition from heavy-fermion behavior in CeAl3 (TK=5 K) to a mixed-valence state at x=0.5 (TK=150 K). The crossover can be…
We have calculated thermodynamic and spectral properties of Ce metal over a wide range of volume and temperature, including the effects of 4f electron correlations, by the merger of the local density approximation and dynamical mean field…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
We present a comprehensive computational investigation of electron-phonon interactions in MXH$_3$ hydride compounds, where $M$ represents alkali and post-transition metals, and $X$ denotes 3$d$, 4$d$, and 5$d$ transition metals. Our density…
We report an experimental investigation on the influence of an external magnetic field on forced 3D turbulence of liquid gallium in a closed vessel. We observe an exponential damping of the turbulent velocity fluctuations as a function of…
Two aspects of the ambient pressure magnetic structure of heavy fermion material CeRhIn$_5$ have remained under some debate since its discovery: whether the structure is indeed an incommensurate helix or a spin density wave, and what is the…
Evolutionary searches were employed to predict the most stable structures of perovskites with helium atoms on their A-sites up to pressures of 10 GPa. The thermodynamics associated with helium intercalation into [CaZr]F6, structure that…
Using first-principles density functional theory (DFT), we studied the issue of water incorporation in iron bearing wadsleyite (Mg$_2$SiO$_4$)mineral at transition zone pressures and temperature under varying conditions of vacancy…
We report magnetic neutron-diffraction and electrical resistivity studies on single crystals of the heavy-fermion antiferromagnet CeRhIn$_{5}$ at pressures up to 2.3 GPa. These experiments show that the staggered moment of Ce and the…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
We investigate collisional shifts of spectral lines involving excited hydrogenic states, where van der Waals coefficients have recently been shown to have large numerical values when expressed in atomic units. Particular emphasis is laid on…
The structural stability of CeFe$_{12}$ is investigated by using first-principles calculation. The formation energies of CeFe$_{12}$ relative to the Ce$_{2}$Fe$_{17}$ + bcc-Fe phase and to the CeFe$_{2}$ + bcc-Fe phase are calculated with…