arXiv subjects

G. M. Pastor

Publications and source records attributed to G. M. Pastor.

At least 19 recordsLinked to original sources

arXiv2022

Density-matrix functional theory of the attractive Hubbard model: Statistical analogy of pairing correlations

The ground-state properties of the Hubbard model with attractive local pairing interactions are investigated in the framework of lattice density-functional theory. A remarkable correlation is revealed between the interaction-energy functional $W[\boldsymbolη]$ corresponding to the Bloch-state occupation-number distribution $η_{\boldsymbol{k}σ}$ and the entropy $S[\boldsymbolη]$ of a system of non-interacting fermions having the same $η_{\boldsymbol{k}σ}$. The relation between $W[\boldsymbolη]$ and $S[\boldsymbolη]$ is shown to be approximately linear for a wide range of ground-state representable occupation-number distributions $η_{\boldsymbol{k}σ}$. Taking advantage of this statistical analogy, a simple explicit ansatz for $W[\boldsymbolη]$ of the attractive Hubbard model is proposed, which can be applied to arbitrary periodic systems. The accuracy of this approximation is demonstrated by calculating the main ground state properties of the model on several 1D and 2D bipartite and non-bipartite lattices and by comparing the results with exact diagonalizations.

cond-mat.str-el↗

arXiv2020

Size and temperature dependent magnetization of iron nanoclusters

The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics (SD) simulations coupled to molecular dynamics (MD-SD), using a distance-dependent exchange interaction. Finite-size effects in the total magnetization as well as the influence of the free surface and the surface/core proportion of the nanoclusters are analyzed in detail for a wide temperature range, going beyond the cluster and bulk Curie temperatures. Comparison is made with experimental data and with theoretical models based on the mean-field Ising model adapted to small clusters, and taking into account the influence of low coordinated spins at free surfaces. Our results for the temperature dependence of the average magnetization per atom M(T), including the thermalization of the transnational lattice degrees of freedom, are in very good agreement with available experimental measurements on small Fe nanoclusters. In contrast, significant discrepancies with experiment are observed if the translational degrees of freedom are artificially frozen. The finite-size effects on M(T) are found to be particularly important near the cluster Curie temperature. Simulated magnetization above the Curie temperature scales with cluster size as predicted by models assuming short-range magnetic ordering (SRMO). Analytical approximations to the magnetization as a function of temperature and size are proposed.

cond-mat.mes-hall↗

arXiv2019

Tuning the laser-induced ultrafast demagnetization of transition metals

The ultrafast demagnetization (UFD) dynamics of itinerant ferromagnets is theoretically investigated as a function of the characteristics of the initial laser excitation. A many-body pd-band Hamiltonian is considered which takes into account hybridizations, Coulomb interactions, spin-orbit interactions and the coupling to the laser field on the same electronic level. In this way, a fruitful connection is established between the non-adiabatic quantum dynamics and the well-known equilibrium statistical mechanics of itinerant-electron ferromagnets. The time evolution during and after the pulse absorption is determined exactly by performing numerical Lanczos propagations on a small cluster model with parameters appropriate for Ni. The most relevant laser parameters, namely, the fluence, wave length, polarization and pulse duration are varied systematically. The results show how they allow one to control the total absorbed energy, the spectral distribution of the initial excitation, and the subsequent magnetization dynamics. The calculations show that reasonable changes in these parameters do not affect the UFD dynamics qualitatively and have only a minor influence on the time scale which characterizes the initial demagnetization. In contrast, our model predicts that the degree of demagnetization correlates well with the average number of electrons excited by the laser or average number of absorbed photons. The theoretical results are discussed by comparing them with available experiments. From a fundamental perspective, the robustness of the ultrafast demagnetization effect is theoretically demonstrated, as a phenomenon reflecting the intrinsic dynamics of the metallic 3d valence electrons. A wide variety of well-focused possibilities of tailoring the efficacy of the ultrafast demagnetization process is thereby opened.

cond-mat.str-el↗

arXiv2015

Many-body theory of ultrafast demagnetization and angular momentum transfer in ferromagnetic transition metals

Exact calculated time evolutions in the framework of a many-electron model of itinerant magnetism provide new insights into the laser-induced ultrafast demagnetization observed in ferromagnetic (FM) transition metal thin films. The interplay between local spin-orbit interactions and interatomic hopping is shown to be at the origin of the observed post-excitation breakdown of FM correlations between highly stable local magnetic moments. The mechanism behind spin- and angular-momentum transfer is revealed from a microscopic perspective by rigorously complying with all fundamental conservation laws. An energy-resolved analysis of the time evolution shows that the efficiency of the demagnetization process reaches almost 100% in the excited states.

cond-mat.str-el↗

arXiv2012

First-principles study of structural, magnetic and electronic properties of small FeRh alloy clusters

The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq 6$ a thorough sampling of all cluster topologies has been performed, while for $N = 7$ and 8 only a few representative topologies are considered. In all cases the entire concentration range is systematically investigated. All the clusters show ferromagnetic-like order in the optimized structures. As a result, the average magnetic moment per atom $\barμ_N$ increases monotonously, which is almost linear over a wide range of concentration with Fe content. A remarkable enhancement of the local Fe moments beyond 3 $μ_B$ is observed as result of Rh doping. The composition dependence of the binding energy, average magnetic moment and electronic structure are discussed.

cond-mat.mtrl-sci↗

arXiv2011

First-principles study of magnetism, structure and chemical order in small FeRh alloy clusters

The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. The correlation between structure, chemical order, and magnetic behavior is analyzed as a function of size and composition. For $N = m+n \leq 6$ a thorough sampling of all cluster topologies has been performed, while for N = 7 and 8 only a few representative topologies are considered. In all cases the entire concentration range is systematically investigated. All the clusters show ferromagnetic-like order in the optimized structures. As a result, the average magnetic moment per atom $\barμ_N$ increases monotonously, which is almost linear over a wide range of concentration with Fe content. A remarkable enhancement of the local Fe moments beyond 3 $μ_B$ is observed as result of Rh doping. This is a consequence of the increase in the number of Fe $d$ holes, due to charge transfer from Fe to Rh, combined with the extremely reduced local coordination. The Rh local moments, which are important already in the pure clusters ($N\le 8$) are not significantly enhanced by Fe doping. However, the overall stability of magnetism, as measured by the energy gained upon spin polarization, increases when Rh is replaced by Fe. The composition dependence of the electronic structure and the influence of spin-orbit interactions on the cluster stability are discussed.

physics.atm-clus↗

arXiv2008

Tailoring the Magnetic Anisotropy in CoRh Nanoalloys: Experiment and Theory

The magnetic moments and magnetic anisotropy energy (MAE) of CoRh alloy nanoparticles are determined experimentally and theoretically. Non-trivial correlations between chemical order, magnetic order and MAE are revealed. A remarkable non-monotonous dependence of the MAE as a function of composition and chemical order is observed that opens novel possibilities of tuning the magnetic properties of nanoalloys. The observations are successfully compared and analyzed with our electronic calculations. In this way we clearly demonstrate that the induced 4d moments and the 3d-4d interfaces are the key parameters controlling the magneto-anisotropic behavior.

cond-mat.mtrl-sci↗

arXiv2008

Elementary transitions and magnetic correlations in two-dimensional disordered nanoparticle ensembles

The magnetic relaxation processes in disordered two-dimensional ensembles of dipole-coupled magnetic nanoparticles are theoretically investigated by performing numerical simulations. The energy landscape of the system is explored by determining saddle points, adjacent local minima, energy barriers, and the associated minimum energy paths (MEPs) as functions of the structural disorder and particle density. The changes in the magnetic order of the nanostructure along the MEPs connecting adjacent minima are analyzed from a local perspective. In particular, we determine the extension of the correlated region where the directions of the particle magnetic moments vary significantly. It is shown that with increasing degree of disorder the magnetic correlation range decreases, i.e., the elementary relaxation processes become more localized. The distribution of the energy barriers, and their relation to the changes in the magnetic configurations are quantified. Finally, some implications for the long-time magnetic relaxation dynamics of nanostructures are discussed.

cond-mat.mtrl-sci↗

arXiv2005

Electron correlations in a C$_{20}$ fullerene cluster: A lattice density-functional study of the Hubbard model

The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are given for the ground-state energy, kinetic and Coulomb energies, local magnetic moments, and charge-excitation gap, as a function of the Coulomb repulsion $U/t$ and for electron or hole doping $δ$ close half-band filling ($|δ| \le 1$). The role of electron correlations is analyzed by comparing the LDFT results with fully unrestricted Hartree-Fock (UHF) calculations which take into account possible noncollinear arrangements of the local spin-polarizations. The consequences of the spin-density-wave symmetry breaking, often found in UHF, and the implications of this study for more complex fullerene structures are discussed.

cond-mat.str-el↗

arXiv2003

Interaction energy functional for lattice density functional theory: Applications to one-, two- and three-dimensional Hubbard models

The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $γ_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A new approximation to the interaction-energy functional $W[γ]$ is proposed which is based on its scaling properties and which recovers exactly the limit of strong electron correlations at half-band filling. In this way, a more accurate description of $W$ is obtained throughout the domain of representability of $γ_{ij}$, including the crossover from weak to strong correlations. As examples of applications results are given for the ground-state energy, charge-excitation gap, and charge susceptibility of the Hubbard model in one-, two-, and three-dimensional lattices. The performance of the method is demonstrated by comparison with available exact solutions, with numerical calculations, and with LDFT using a simpler dimer ansatz for $W$. Goals and limitations of the different approximations are discussed.

cond-mat.str-el↗

arXiv2003

Low-energy properties of two-dimensional magnetic nanostructures: interparticle interactions and disorder effects

The low-energy properties of two-dimensional ensembles of dipole-coupled magnetic nanoparticles are studied as function of structural disorder and particle coverage. Already small deviations from a square particle arrangement lift the degeneracies of the microvortex magnetic configuration, and result in a strongly noncollinear magnetic order of the particle ensemble. The energy distribution of metastable states is determined. For a low degree of disorder a strongly asymmetric shape with a pronounced peak of the ground state energy results. In contrast, for a strong disorder a Gaussian-like distribution is obtained. The average dipole coupling energy $\bar E_\mathrm{dip}$ decreases with increasing structural disorder. The role of vacancies has been studied for a square particle array by determining the angular distribution of the preferred microvortex angle as function of the vacancy concentration. Indications for a preferred angular direction along the axial as well as along the diagonal directions of the square array are revealed. A corresponding investigation for disturbed square arrays results in a different angular distribution. The effect of dipole-quadrupole corrections resulting from the finite size of the particles is quantified.

cond-mat.dis-nn↗

arXiv2003

Scaling behavior of the dipole coupling energy in two-dimensional disordered magnetic nanostructures

Numerical calculations of the average dipole-coupling energy $\bar E_\mathrm{dip}$ in two-dimensional disordered magnetic nanostructures are performed as function of the particle coverage $C$. We observe that $\bar E_\mathrm{dip}$ scales as $\bar E_\mathrm{dip}\propto C^{α^*}$ with an unusually small exponent $α^*\simeq 0.8$--1.0 for coverages $C\lesssim20%$. This behavior is shown to be primarly given by the contributions of particle pairs at short distances, which is intrinsically related to the presence of an appreciable degree of disorder. The value of $α^*$ is found to be sensitive to the magnetic arrangement within the nanostructure and to the degree of disorder. For large coverages $C\gtrsim20%$ we obtain $\bar E_\mathrm{dip}\propto C^α$ with $α=3/2$, in agreement with the straighforward scaling of the dipole coupling as in a periodic particle setup. Taking into account the effect of single-particle anisotropies, we show that the scaling exponent can be used as a criterion to distinguish between weakly interacting ($α^* \simeq 1.0$) and strongly interacting ($α^* \simeq 0.8$) particle ensembles as function of coverage.

cond-mat.dis-nn↗

arXiv2002

Electronic properties of the dimerized one-dimensional Hubbard model using lattice density-functional theory

The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The corresponding interaction-energy functional W[gamma_{ij}] is defined by Levy's constrained search. Exact numerical results are obtained for W(gamma_{12},gamma_{23}) where gamma_{12} = gamma_{i,i+1} for i odd and gamma_{23} = gamma_{i,i+1} for i even are the nearest-neighbor density-matrix elements along the chain. The domain of representability of gamma_{ij} and the functional dependence of W(gamma_{12},gamma_{23}) are analyzed. A simple, explicit approximation to W(gamma_{12},gamma_{23}) is proposed, which is derived from scaling properties of W, exact dimer results, and known limits. Using this approximation, LDFT is applied to determine ground-state properties and charge-excitation gaps of finite and infinite dimerized chains as a function of the Coulomb-repulsion strength U/t and of the alternation delta t of the hopping integrals t_{ij} (t_{ij} = t + or - delta t). The accuracy of the method is demonstrated by comparison with available exact solutions and accurate numerical calculations. Goals and limitations of the present approach are discussed particularly concerning its ability to describe the crossover from weak to strong electron correlations.

cond-mat.str-el↗

arXiv2002

Density-Matrix functional theory of strongly-correlated lattice fermions

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the Hubbard model is derived from exact dimer results, scaling properties of W[gamma] and known limits. Systematic tests on the one-dimensional chain show a remarkable agreement with theBethe-Ansatz exact solution for all interaction regimes and band fillings. New results are obtained for the ground-state energyand charge-excitation gap in two dimensions. A successful description of strong electron correlations within DFT is achieved.

cond-mat.str-el↗

arXiv2002

Dipole coupling induced magnetic ordering in an ensemble of nanostructured islands

The magnetic ordering due to the long range dipole coupling in an ensemble of magnetic islands is investigated. If the islands are large enough and closely separated, the average dipole energy per island can explain the magnitude of the observed ordering temperature of such an ensemble. The energetical degeneracy with respect to a continuous in-plane rotation of the magnetic moments in a periodic ensemble of islands is lifted in presence of an island size dispersion and an irregular island array. Many different (metastable) magnetic states are obtained, reminiscent of a spin-glass behavior. We obtain that the average magnetic binding energy per island due to the dipole coupling increases with increasing positional disorder. The island ensembles exhibit non-collinear magnetic structures, resulting in non-saturated ensemble magnetizations. The calculations are performed with a classical spin model for ensembles of islands in unit cells with periodic boundary conditions. The point dipole sums are augmented by an island areal correction.

cond-mat.dis-nn↗

arXiv1999

Density-matrix functional theory of the Hubbard model: An exact numerical study

A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy functional W, which is expressed as the sum of Hartree-Fock energy and the correlation energy E_C. Exact results are obtained for E_C of the Hubbard model on various periodic lattices. The functional dependence of E_C is analyzed by varying the number of sites, band filling and lattice structure. The infinite one-dimensional chain and one-, two-, or three-dimensional finite clusters with periodic boundary conditions are considered. The properties of E_C are discussed in the limits of weak and strong electronic correlations, as well as in the crossover region. Using an appropriate scaling we observe a pseudo-universal behavior which suggests that the correlation energy of extended systems could be obtained quite accurately from finite cluster calculations. Finally, the behavior of E_C for repulsive (U>0) and attractive (U<0) interactions are contrasted.

cond-mat.str-el↗

arXiv1999

Noncollinear cluster magnetism in the framework of the Hubbard model

Noncollinear magnetic states in clusters are studied by using the single-band Hubbard Hamiltonian. The unrestricted Hartree-Fock (UHF) approximation is considered without imposing any symmetry constraints neither to the size or orientation of the local magnetic moments $<\vec S_l>$ nor to the local charge densities $ $. A variety of qualitatively different selfconsistent solutions is obtained as a function of cluster size, structure, number of valence electrons $ν$ and Coulomb interaction strength $U/t$. This includes inhomogeneous density distributions, paramagnetic solutions, magnetic solutions with collinear moments and noncollinear spin arrangements that show complex antiferromagnetic and ferromagnetic-like orders. The environment dependence of the magnetic properties is analyzed giving emphasis to the effects of antiferromagnetic frustrations in compact structures close to half-band filling. Electron correlation effects are quantified by comparing UHF and exact results for the local magnetic moments, total spin, spin-correlation functions and structural stability of 13-atom clusters. Goals and limitations of the present noncollinear approach are discussed.

cond-mat.str-el↗

arXiv1998

Density-matrix renormalization using three classes of block states

An extension of the the density matrix renormalization group (DMRG) method is presented. Besides the two groups or classes of block states considered in White's formulation, the retained $m$ states and the neglected ones, we introduce an intermediate group of block states having the following $p$ largest eigenvalues $λ_i$ of the reduced density matrix: $λ_1 \ge >... λ_m \ge λ_{m+1}\ge ... \ge λ_{m+p}$. These states are taken into account when they contribute to intrablock transitions but are neglected when they participate in more delocalized interblock fluctuations. Applications to one-dimensional models (Heisenberg, Hubbard and dimerized tight-binding) show that in this way the involved computer resources can be reduced without significant loss of accuracy. The efficiency and accuracy of the method is analyzed by varying $m$ and $p$ and by comparison with standard DMRG calculations. A Hamiltonian-independent scheme for choosing $m$ and $p$ and for extrapolating to the limit where $m$ and $p$ are infinite is provided. Finally, an extension of the 3-classes approach is outlined, which incorporates the fluctuations between the $p$ states of different blocks as a self-consistent dressing of the block interactions among the retained $m$ states.

cond-mat.str-el↗