Related papers: On the structures and stabilities of B$_7$Cr$_2$ c…

We investigate the stability of boron fullerene sets B76, B78 and B82. We evaluate the ground state energies, nucleus-independent chemical shift (NICS), the binding energies per atom and the band gap values by means of first-principles…

We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the…

Interactions between negatively charged aluminosilicate species and positively charged metal cations are critical to many important engineering processes and applications, including sustainable cements and aluminosilicate glasses. In an…

A theoretical study of the structure formation observed very recently [Phys. Rev. Lett. 90, 128303 (2003)] in binary colloids is presented. In our model solely the dipole-dipole interaction of the particles is considered,…

Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…

A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…

For face-centered cubic (fcc) and tetragonal (fct) iron a large number of magnetic configurations as a function of crystal structural parameters were studied by means of density functional theory. The stability of magnetic structures was…

Density functional theory methods are applied to investigate the properties of the new superconductor $\beta$-YbAlB$_4$ and its polymorph $\alpha$-YbAlB$_4$. We utilize the generalized gradient approximation + Hubbard U (GGA+U) approach…

Rhombohedral B$_{12}$ unit is viewed as a host matrix embedding linear tri-atomic arrangements of elements (E) resulting in a relatively large family of boron-rich compounds with B$_{12}${E-E-E} generic formulation. The present work focuses…

Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…

Boron and Silicon site occupancies of the T2 phase in the Cr-Si-B system were investigated experimentally and by first-principles electronic-structure calculations within the scope of the Density Functional Theory (DFT). A sample with…

First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…

Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of the clusters are globally searched for by using a…

Using density functional theory calculations, the ground state structure of BaFeO$_3$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorhombic, and rhombohedral types BFO are considered to…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

We present a comprehensive first-principles investigation of boron fullerenes and two-dimensional boron sheets, unified under a coordination-based framework. By classifying over a dozen boron nanostructures, including B$_{12}$, B$_{40}$,…

We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…

We discuss bi-structures with one or two long bonds in the central part of the strained monoatomic chains appearing abruptly as a result of hard bifurcations of the static form with increasing strain above some critical value. Structures of…