Low-energy configurations of PtCu clusters and their physical-chemical characterization: a high-accuracy DFT study.

Based on a combination of many-body potentials, an analysis of the inertia tensors and a Density Functional Theory framework, we use a method to harvest the lowest energy states of any set of cluster systems. Then, this methodology is applied to the PtCu cluster case and the structural, chemical, electronic, anisotropy, magnetic and vibrational properties of the lowest energy isomers are studied. Unexpectedly, some tens of isomers with much lower energy than the precedent believed ground state [, (4):044701] are found, which indicates the goodness of this methodology.

Physical-chemical properties of M@FeO core@shell nanowires (M = Cu, Co, CoO).

Interest in low dimensional magnetic systems has been growing due to the novel and dramatically differentiated effects of their physical properties, which give them special behaviors and uses in biomedical, environmental and technological fields. In this study we report extensive first-principles calculations on the geometric optimization as well as electronic, magnetic, mechanical and thermal properties of several quasi one-dimensional core/shell nanowires: Cu/Fe3O4, Co/Fe3O4, and CoO/Fe3O4. The main focus lies on the quantum confinement effects as well as on the effect of the interaction between the ferrimagnetic semiconductor shell material (magnetite nanotube) and core compounds with differentiated magnetic behavior such as (i) a ferromagnetic material (Co), (ii) an antiferromagnetic transition metal oxide (CoO) and (iii) a non-magnetic simple metal (Cu).

Uniaxial magnetic anisotropy energy of bimetallic Co-Ni clusters from a first-principles perspective.

Along with the growing precision in the control of matter at increasingly smaller size scales, a field of research, based onto magnetic materials of technical interest, such as bimetallic clusters, has been developed in very recent years. Thereby, here, we report on a complete study of bimetallic clusters composed of cobalt and nickel with up to 7 atoms using ab initio methods in the GGA approach. We applied an unrestricted search method based on the tensor of inertia eigenvalues to find the most stable configurations of the clusters, obtaining a diverse set of structures with different geometric properties.

Thermal gradients for the stabilization of a single domain wall in magnetic nanowires.

By means of Monte Carlo simulations we studied field driven nucleation and propagation of transverse domain walls (DWs) in magnetic nanowires subjected to temperature gradients. Simulations identified the existence of critical thermal gradients that allow the existence of reversal processes driven by a single DW. Critical thermal gradients depend on external parameters such as temperature, magnetic field and wire length, and can be experimentally obtained through the measurement of the mean velocity of the magnetization reversal as a function of the temperature gradient.

Fe/Ni core/shell nanowires and nanorods: a combined first-principles and atomistic simulation study.

In recent years, construction and characterization of core-shell structures have attracted great attention because of their unique functional properties and their integration into technological devices. However, some aspects of their basic physics still remain to be explored. In this study, we report on an extensive hierarchical multiscale modeling methodology applied to Fe-Ni core/shell nanostructures of technological interest.