Related papers: First Principles Study on the Formation of Yttrium…
Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can absorb up to 5 H/f.u. and its pressure-composition isotherm displays a multiplateau behavior related to the existence of several hydrides with different crystal…
The aim of this paper is two-fold. First, via a phenomenological consideration I show that, equally with the conventional phases (body-centred cubic, hexagonal planar and lamellar), such non-conventional phases as simple cubic,…
Filling the large voids in the crystal structure of the skutterudite CoSb$_3$ with rattler atoms $R$ provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric…
We have investigated the core issue of atomic lattices in monodispersed Ni nanoparticles (NPs) of sizes 3.8 nm to 10.1 nm using detailed analysis of X-ray diffraction, synchrotron radiation X-ray absorption spectroscopy (XAS) and…
The superconducting and normal state characteristics of yttrium hexaboride (YB$_6$) have been investigated for the single crystals with a transition temperatures $T_c$ ranging between 6 K and 7.6 K. The extracted set of microscopic…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…
The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…
We computed the phase diagram for a system of model anisotropic particles with six attractive patches in an octahedral arrangement. We chose to study this model for a relatively narrow value of the patch width where the lowest-energy…
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…
While most of the rare earth metals readily form trihydrides, due to increased stability of the filled 4f electronic shell for Yb(II), only YbH$_{2.67}$, formally corresponding to Yb$^{\rm II}$(Yb$^{\rm III}$H$_4$)$_2$ or Yb$_3$H$_8$,…
The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared…
We investigate the distorted face-centered-cubic (dfcc) phase of yttrium (Y) using a data-assimilation-based structure search that combines high-resolution powder x-ray diffraction (XRD) data with machine-learning interatomic potentials. By…
The compound-tunable embedding potential (CTEP) method is applied to study actinide substitutions in the niobate crystals YNbTiO$_6$ and CaNb$_2$O$_6$. Two one-center clusters centered on Ca and Y are built and 20 substitutions of Ca and Y…
Antiferromagnetic (AF) order of U$_{2}$Pt$_{6}$Ga$_{15}$ with the ordering temperature $T_{\rm N}$ = 26 K was investigated by resonant X-ray scattering and neutron diffraction on single crystals. This compound possesses a unique crystal…
Photochromic oxygen-containing yttrium hydride has been synthesized using a two step process. The process consists of an initial sputter deposition of oxygen-free yttrium hydride YH$_\mathrm{x}$, followed by a controlled reaction with air…
Clathrates are a class of inclusion compounds that offer various useful and surprising phenomena, including superconductivity, thermoelectricity, and the potential for high-density ion storage. Stability conditions within the…
The interaction of hydrogen and metals continues to be industrially relevant and is a critical part of creating and supporting a safety case for nuclear reactor operation. In the present work, we explore hydrogen storage and hydride…
Realistic modeling of competing phases in complex quantum materials has proven extremely challenging. For example, much of the existing density-functional-theory-based first-principles framework fails in the cuprate superconductors. Various…