arXiv subjects

D. Baldomir

Publications and source records attributed to D. Baldomir.

30 records · Page 2Linked to original sources

arXiv2007

Calculations of giant magnetoresistance in Fe/Cr trilayers using layer potentials determined from {\it ab-initio} methods

The ab initio full-potential linearized augmented plane-wave method explicitly designed for the slab geometry was employed to elucidate the physical origin of the layer potentials for the trilayers nFe/3Cr/nFe(001), where n is the number of Fe monolayers. The thickness of the transition-metal ferromagnet has been ranged from $n=1$ up to n=8 while the spacer thickness was fixed to 3 monolayers. The calculated potentials were inserted in the Fuchs-Sondheimer formalism in order to calculate the giant magnetoresistance (GMR) ratio. The predicted GMR ratio was compared with the experiment and the oscillatory behavior of the GMR as a function of the ferromagnetic layer thickness was discussed in the context of the layer potentials. The reported results confirm that the interface monolayers play a dominant role in the intrinsic GMR.

cond-mat.mtrl-sci↗

arXiv2006

Unexpected Magnetism of Small Silver Clusters

The ground-state electronic, structural, and magnetic properties of small silver clusters, Ag$_n$ (2$\le$n$\le$22), have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory. The results show that the silver atoms, which are diamagnetic in bulk environment, can be magnetic when they are grouped together in clusters. The Ag$_{13}$ cluster with icosahedral symmetry has the highest magnetic moment per atom among the studied silver clusters. The cluster symmetry and the reduced coordination number specific of small clusters reveal as a fundamental factor for the onset of the magnetism.

physics.atm-clus↗

arXiv2006

First principles study of the spin state transitions in GdBaCo$_2$O$_{5.5}$

Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the insulating phases are described and possible scenarios for the metallic ones are presented. Orbital ordering is shown to take place and the electronic structure leading to it is determined. The Ising-like anisotropy shown experimentally can be predicted. Also, big unquenched orbital angular momenta are calculated and their origin is described.

cond-mat.str-el↗

arXiv2005

Determination of the lowest energy structure of Ag$_8$ from first-principles calculations

The ground-state electronic and structural properties, and the electronic excitations of the lowest energy isomers of the Ag$_8$ cluster are calculated using density functional theory (DFT) and time-dependent DFT (TDDFT) in real time and real space scheme, respectively. The optical spectra provided by TDDFT predict that the D$_{2d}$ dodecahedron isomer is the structural minimum of Ag$_8$ cluster. Indeed, it is borne out by the experimental findings.

physics.atm-clus↗

arXiv2005

Effects of Sr doping on the magnetic properties of Sr$_x$Ba$_{1-x}$CoO$_3$

Magnetic properties of the Sr-doped BaCoO$_3$ are explained on the basis of ab initio calculations and the analysis of experimental literature. Formation of magnetic clusters bigger than in the parent compound and increase in the blocking temperature are observed. Superparamagnetism remains at room temperature. The possibility of tuning the size and properties of the magnetic clusters with doping is explored.

cond-mat.str-el↗

arXiv2004

The evolution with temperature of magnetic polaron state in an antiferromagnetic chain with impurities

The thermal behavior of a one-dimensional antiferromagnetic chain doped by donor impurities was analyzed. The ground state of such a chain corresponds to the formation of a set of ferromagnetically correlated regions localized near impurities (bound magnetic polarons). At finite temperatures, the magnetic structure of the chain was calculated simultaneously with the wave function of a conduction electron bound by an impurity. The calculations were performed using an approximate variational method and a Monte Carlo simulation. Both these methods give similar results. The analysis of the temperature dependence of correlation functions for neighboring local spins demonstrated that the ferromagnetic correlations inside a magnetic polaron remain significant even above the Néel temperature $T_N$ implying rather high stability of the magnetic polaron state. In the case when the electron-impurity coupling energy $V$ is not too high (for $V$ lower that the electron hopping integral $t$), the magnetic polaron could be depinned from impurity retaining its magnetic structure. Such a depinning occurs at temperatures of the order of $T_N$. At even higher temperatures ($T \sim t$) magnetic polarons disappear and the chain becomes completely disordered.

cond-mat.str-el↗

arXiv2004

Evidence for magnetic clusters in BaCoO$_3$

Magnetic properties of the transition metal oxide BaCoO$_3$ are analyzed on the basis of the experimental and theoretical literature available via ab inito calculations. These can be explained by assuming the material to be formed by noninteracting ferromagnetic clusters of about 1.2 nm in diameter separated by about 3 diameters. Above about 50 K, the so-called blocking temperature, superparamagnetic behavior of the magnetic clusters occurs and, above 250 K, paramagnetism sets in.

cond-mat.str-el↗

arXiv2004

Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations

Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study different orbital and magnetic orderings. GGA predicts a metallic ground state whereas LDA+U calculations yield an insulating and ferromagnetic ground state (in a low-spin state) with an alternating orbital ordering along the Co-Co chains, consistent with the available experimental data.

cond-mat.str-el↗

arXiv2003

Magnetic polarons in doped 1D antiferromagnetic chain

The structure of magnetic polarons (ferrons) is studied for an 1D antiferromagnetic chain doped by non-magnetic donor impurities. The conduction electrons are assumed to be bound by the impurities. Such a chain can be described as a set of ferrons at the antiferromagnetic background. We found that two types of ferrons can exist in the system. The ground state of the chain corresponds to the ferrons with the sizes of the order of the localization length of the electron near the impurity. The ferrons of the second type produce a more extended distortion of spins in the chain. They are stable within a finite domain of the system parameters and can be treated as excitations above the ground state. The ferrons in the excited states can appear in pairs only. The energy of the excited states decreases with the growth in density of impurities. This can be interpreted as a manifestation of an attractive interaction between ferrons.

cond-mat.str-el↗

arXiv2003

Stabilization of magnetic polarons in antiferromagnetic semiconductors by extended spin distortions

We study the problem of a magnetic polaron in an antiferromagnetic semiconductor (ferron). We obtain an analytical solution for the distortion produced in the magnetic structure of the d-spins due to the presence of a charge carrier bound to an impurity. The region in which the charge carrier is trapped is of the order of the lattice constant (small ferron) but the distortion of the magnetic structure extends over much larger distance. It is shown that the presence of this distortion makes the ferron more stable, and introduces a new length scale in the problem.

cond-mat.str-el↗

arXiv2002

On the absence of conduction electrons in the antiferromagnetic part of the phase-separated states in magnetic semiconductors

We have calculated the energies of the phase-separated states for degenerate antiferromagnetic semiconductors including the possibility of the existence of conduction electrons in the antiferromagnetic part of the phase-separated states. It is demonstrated that, at T=0, the minimum energy corresponds to a droplet phase with absence of electrons in the antiferromagnetic part.

cond-mat.str-el↗

arXiv2002

Phase diagram as a function of temperature and magnetic field for magnetic semiconductors

Using an extension of the Nagaev model of phase separation (E.L. Nagaev, and A.I. Podel'shchikov, Sov. Phys. JETP, 71 (1990) 1108), we calculate the phase diagram for degenerate antiferromagnetic semiconductors in the T-H plane for different current carrier densities. Both, wide-band semiconductors and 'double-exchange' materials, are investigated.

cond-mat.str-el↗