In Silico Study of Interactions between the Methylene Blue Molecule and the (TiO) Cluster by Means of DFT Calculations.

In this work, the (TiO) cluster is proposed to adsorb the methylene blue (BM) dye; thus, the quantum parameters to explain the adsorption process are calculated by means of density functional theory calculations. Eight possible configurations are obtained and labeled from M1 to M8. According to the adsorption energy values, they reveal physisorption for at least two cases, and for the rest of the systems, they exhibit chemisorption.

Anionic nickel and nitrogen effects in the chiral antiferromagnetic antiperovskite MnNiN.

Magnetic antiperovskites, having chiral noncollinear antiferromagnetic ordering, have shown remarkable properties that range from negative thermal expansion to anomalous Hall effects. Nevertheless, details on the electronic structure, related to the oxidation states and the octahedral center's site effects, are still scarce. Here, we show a theoretical study, based on first-principles calculations in the framework of density-functional theory (DFT), on the electronic properties associated with the nitrogen site effects on the structural, electronic, magnetic, and topological degrees of freedom.

Structural search for stable Mg-Ca alloys accelerated with a neural network interatomic model.

We have combined a neural network formalism with metaheuristic structural global search algorithms to systematically screen the Mg-Ca binary system for new (meta)stable alloys. The combination of these methods allows for an efficient exploration of the potential energy surface beyond the possibility of the traditional searches based on ab initio energy evaluations. The identified pool of low-enthalpy structures was complemented with special quasirandom structures (SQS) at different stoichiometries.

Direct Magnetization-Polarization Coupling in BaCuF_{4}.

Herewith, first-principles calculations based on density functional theory are used to describe the ideal magnetization reversal through polarization switching in BaCuF_{4} which, according to our results, could be accomplished close to room temperature. We also show that this ideal coupling is driven by a single soft mode that combines both polarization, and octahedral rotation. The later being directly coupled to the weak ferromagnetism of BaCuF_{4}.