Related papers: Face-Centered-Cubic B$_{80}$ Metal: Density functi…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
Large-area single-crystal surface structures were successfully prepared on Cu(111) substrate with boron deposition, which is critical for prospective applications. However, the proposed borophene structures do not match the scanning…
Note this is a rather coarse version of our manuscript since uploading tex files are necessary (we are not willing to upload all tex files). The existence of BiXenes, a new family of 2D monolayers is here predicted. Theoretically, BiXenes…
Borophene is a two-dimensional material made out of boron atoms only. It exhibits polymorphism and different allotropes can be studied in terms of a rigid electronic structure, where only the occupation of the states change with the respect…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical properties within the density functional theory (DFT). The…
Phonon spectrum of cubic barium zirconate is calculated from first principles using the density functional theory. Unstable phonon mode with the $R_{25}$ symmetry in the phonon spectrum indicates an instability of the cubic structure with…
Transformation of amorphous carbon clusters into fullerenes under high temperature is studied using molecular dynamics simulations at microsecond times. Based on the analysis of both structure and energy of the system, it is found that…
A symmetry analysis of the valence shell in the boron buckyball B80, shows a perfect match with the symmetry of the valence shell in C60 .The cap atoms participate in the bonding by 30 orbitals which transform as the sigma bonds along the…
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…
Transition metal clusters have a broad spectrum of potential applications in electronic and magnetic devices owing to their unique properties. Protective shells such as fullerene C$_{80}$ can be introduced to improve their stability. In…
We determine the fully resolved equilibrium density profiles for two binary hard-sphere crystal structures using classical density functional theory through the White Bear II functional from fundamental measure theory. While for the…
Motivated by a recent experiment [L.Chomaz et al., Nature Physics 14, 442 (2018)], we perform numerical simulations of a dipolar Bose-Einstein Condensate (BEC) in a tubular confinement at T=0 within Density Functional Theory, where the…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
Recent discoveries of supposedly pure alpha-tetragonal boron require to revisit its structure. The system is also interesting with respect to a new type of geometrical frustration in elemental crystals, which was found in beta-rhombohedral…
Boron-doped diamond (BDD) has attracted much attentions in semi-/super-conductor physics and electrochemistry, where the surface structures play crucial roles. Herein, we systematically re-examined the probable surface reconstructions of…
We present molecular dynamics simulations of the homogeneous (mechanical) melting transition of a bcc metal, vanadium. We study both the nominally perfect crystal as well as one that includes point defects. According to the Born criterion,…
Trapped degenerate dipolar Bose and Fermi gases of cylindrical symmetry with the polarization vector along the symmetry axis are only stable for the strength of dipolar interaction below a critical value. In the case of bosons, the…