Related papers: Structural and Bonding Insights into B$_8$Cu$_3^-$…

The metal-organic framework (MOF) MFU-4l containing Co(II) centers and Cl- ligands has recently shown promising redox activity. Aiming for further improved MOF catalysts for oxidation processes employing molecular oxygen we present a…

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…

Rare-earth-doped nitride phosphors are promising materials for solid-state lighting and photonic applications due to their thermal stability, sharp emission lines, and strong UV-blue absorption. In this work, we present a first-principles…

Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…

We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic and electronic properties of small V$_{n}$ clusters (n=1,2,3,4,5,6) embedded in a Cu fcc matrix. We consider different…

We model the stabilization of clusters and lattices of cuboidal particles with long-ranged magnetic dipolar and short-ranged surface interactions. Two realistic systems were considered: one with magnetization orientated in the [001]…

Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…

The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…

We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…

Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…

First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…

By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the…

Structural and electronic properties of ternary clusters AlkTilNim, where k, l, and m are integers and k + l + m = 4 are investigated. These clusters are generated and studied by performing a two-stage density functional theory (DFT)…

We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…

Detailed structural measurements were conducted on a new perovskite, ScMnO3, and on orthorhombic LuMnO3. Complementary density functional theory (DFT) calculations were carried out, and predict that ScMnO3 possesses E-phase magnetic order…

This study leverages density function theory (DFT) accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66…

By means of ab initio calculations within the density functional theory, we have found that B80 fullerenes can condense to form stable face-centered-cubic fcc solids. It is shown that when forming a crystal, B80 cages are geometrically…

We investigate the electronic structure of a planar mononuclear Cu-based molecule [Cu(C$_6$H$_4$S$_2$)$_2$]$^z$ in two oxidation states ($z$$=$$-2$, $-$1) using density-functional theory (DFT) with Fermi-L\"owdin orbital (FLO)…

We present a comprehensive density functional theory (DFT) study of Mo-doped silver clusters Ag$_n$Mo ($n=1$-14), focusing on their structural, electronic, and bonding properties. Global optimization reveals an evolution from planar and…

Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…