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Using first principles calculations based on density functional theory, we study the geometric, electronic, and magnetic properties of Pt, Ni and Co-based half Heusler alloys, namely, Pt$BC$, Ni$BC$ and Co$BC$ ($B$ = Cr, Mn and Fe; $C$ =…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
The thermodynamical stability of ${\rm Al(BH_4)_3}$ has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtained to be -132 and $-131 {\rm kJ/mol}$ without the zero-point…
Density functional calculations for metallic lithium along a cuboidal bcc-to-fcc transformation path demonstrate that the bcc phase is quasi-degenerate with the fcc phase with a very small activation barrier of 0.1~kJ/mol, but becomes the…
Within the Hubbard model, the ionization energy and electron affinity of the icosahedral C60 fullerene are calculated in the static fluctuation approximation. A graphical representation of the chemical potential equation is first obtained.…
There has been considerable interest in the last several years in support of the idea that galaxies and clusters could have highly condensed cores of dark matter (DM) within their central regions. In particular, it has been suggested that…
Uncertainties in the high-dimensional space of material parameters pose challenges for the predictive modeling of bcc single crystals, especially under extreme loading conditions. In this work, we identify the key physical assumptions and…
The stability of Ne@C$_{60}$ and He@C$_{60}$ is discussed in the context of a spherical model where the carbon atoms are smeared out into a uniform shell. The electronic properties of the sixty $\pi$ electrons together with those of the…
We have performed molecular dynamics simulations on the formation of mixed molecular clusters of buckminsterfullerene and coronene, $(\mathrm{C}_{24}\mathrm{H}_{12})_n(\mathrm{C}_{60})_{N-n}$. We report on our findings on the structures and…
Coherently coupled two-component Bose-Einstein condensates (BEC) exhibit vortex confinement resembling quark confinement in Quantum Chromo Dynamics (QCD). Fractionally quantized vortices winding only in one of two components are attached by…
We report a characterization of the relative stability and structural behavior of various micellar crystals of an athermal model of AB-diblock copolymers in solution. We adopt a previously devel- oped coarse-graining representation of the…
A many-body expansion for mercury clusters of the form E = \sum_{i<j}\Delta \epsilon_{ij} + \sum_{i<j<k}\Delta \epsilon_{ijk} + ... \quad, does not converge smoothly with increasing cluster size towards the solid state. Even for smaller…
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrate, with composition ScB$_3$C$_3$, exhibits high polarization…
The assessed binary phase diagram of boron-carbon exhibits a single alloy phase designated "B4C" with rhombohedral symmetry occupying a broad composition range that falls just short of the nominal carbon content of 20%. As this composition…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
{\gamma}-B28 is a recently established high-pressure phase of boron. Its structure consists of icosahedral B12 clusters and B2 dumbbells in a NaCl-type arrangement (B2){\delta}+(B12){\delta}- and displays a significant charge transfer…
Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…
Superconducting behavior even under harsh ambient conditions is expected to occur in La@C(60) if it could be isolated from the primary metallofullerene soot when functionalized by CF(3) radicals. We use ab initio density functional theory…
The current paper presents the second part of the study devoted to composites formed by fullerene C60 and single-walled carbon nanotube ([C60-(4,4)] carbon nanobud). The formation of composites is considered from the basic points related to…
We report bcc-like crystal structures in 2-4 ML Fe films grown on fcc Cu(100) using scanning tunneling microscopy. The local bcc structure provides a straightforward explanation for their frequently reported outstanding magnetic properties,…