arXiv subjects

I. Di Marco

Publications and source records attributed to I. Di Marco.

27 records · Page 2Linked to original sources

arXiv2014

Magnetism and electronic structure calculation of SmN

The results of the electronic structure calculations performed on SmN by using the LDA+U method with and without including the spin-orbit coupling are presented. Within the LDA+U approach, a N(2$p$) band polarization of $\simeq 0.3\ μ_B$ is induced by Sm(4$f$)-N(2$p$) hybridization, and a half-metallic ground state is obtained. By including spin-orbit coupling the magnetic structure was shown to be antiferromagnetic of type II, with Sm spin and orbital moments nearly cancelling. This results into a semiconducting ground state, which is in agreement with experimental results.

cond-mat.mtrl-sci↗

arXiv2014

Electron correlations in Mn$_x$Ga$_{1-x}$As as seen by resonant electron spectroscopy and dynamical mean field theory

After two decades from the discovery of ferromagnetism in Mn-doped GaAs, its origin is still debated, and many doubts are related to the electronic structure. Here we report an experimental and theoretical study of the valence electron spectrum of Mn-doped GaAs. The experimental data are obtained through the differences between off- and on-resonance photo-emission data. The theoretical spectrum is calculated by means of a combination of density-functional theory in the local density approximation and dynamical mean-field theory (LDA+DMFT), using exact diagonalisation as impurity solver. Theory is found to accurately reproduce measured data, and illustrates the importance of correlation effects. Our results demonstrate that the Mn states extend over a broad range of energy, including the top of the valence band, and that no impurity band splits off from the valence band edge, while the induced holes seem located primarily around the Mn impurity.

cond-mat.str-el↗

arXiv2014

Momentum space anisotropy of electronic correlations in Fe and Ni - an analysis of magnetic Compton profiles

The total and magnetically resolved Compton profiles are analyzed within the combined density functional and dynamical mean field theory for the transition metal elements Fe and Ni. A rather good agreement between the measured and computed magnetic Compton profiles (MCPs) of Fe and Ni is obtained with the standard Local Spin Density Approximation (LSDA). By including local but dynamic many-body correlations captured by Dynamical Mean Field Theory (DMFT), the calculated magnetic Compton profile is further improved when compared with experiment. The second moment of the difference of the total Compton profiles between LSDA and DMFT, along the same momentum direction, has been used to discuss the strength of electronic correlations in Fe and Ni.

cond-mat.mtrl-sci↗

arXiv2013

Identifying the electronic character and role of the Mn states in the valence band of (Ga,Mn)As

We report high-resolution hard x-ray photoemission spectroscopy results on (Ga,Mn)As films as a function of Mn doping. Supported by theoretical calculations we identify, over the entire 1% to 13% Mn doping range, the electronic character of the states near the top of the valence band. Magnetization and temperature dependent core-level photoemission spectra reveal how the delocalized character of the Mn states enables the bulk ferromagnetic properties of (Ga,Mn)As.

cond-mat.str-el↗

arXiv2011

Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications

Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO). Computational details on the construction of the electron density from the density matrix are provided. The method is tested on the prototypical charge-transfer insulator NiO using a simple static Hartree-Fock approximation as impurity solver. The spectral and ground state properties of bcc Fe are then addressed, by means of the spin-polarized T-matrix fluctuation exchange solver (SPTF). Finally the permanent magnet SmCo$_5$ is studied using multiple impurity solvers, SPTF and Hubbard I, as the strength of the local Coulomb interaction on the Sm and Co sites are drastically different. The developed CSC-DMFT method is shown to in general improve on materials properties like magnetic moments, electronic structure and the materials density.

cond-mat.str-el↗

arXiv2010

Quantitative determination of spin-dependent quasiparticle lifetimes and electronic correlations in hcp cobalt

We report on a quantitative investigation of the spin-dependent quasiparticle lifetimes and electron correlation effects in ferromagnetic hcp Co(0001) by means of spin and angle-resolved photoemission spectroscopy. The experimental spectra are compared in detail to state-of-the-art many-body calculations within the dynamical mean field theory and the three-body scattering approximation, including a full calculation of the one-step photoemission process. From this comparison we conclude that although strong local many-body Coulomb interactions are of major importance for the qualitative description of correlation effects in Co, more sophisticated many-body calculations are needed in order to improve the quantitative agreement between theory and experiment, in particular concerning the linewidths. The quality of the overall agreement obtained for Co indicates that the effect of non-local correlations becomes weaker with increasing atomic number.

cond-mat.mtrl-sci↗

arXiv2009

About the strength of correlation effects in the electronic structure of iron

The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are compared to theoretical calculations within the three-body scattering approximation and within the dynamical mean-field theory, together with one-step model calculations of the photoemission process. This comparison indicates that the present state of the art many-body calculations, although improving the description of correlation effects in Fe, give too small mass renormalizations and scattering rates thus demanding more refined many-body theories including non-local fluctuations.

cond-mat.str-el↗

arXiv2009

gamma-Mn at the border between weak and strong correlations

We investigate the role of magnetic fluctuations in the spectral properties of paramagnetic gamma-Mn. Two methods are employed. The Local Density Approximation plus Dynamical Mean-Field Theory together with the numerically exact quantum Monte-Carlo solver is used as a reference for the spectral properties. Then the same scheme is used with the computationally less demanding perturbative spin-polarized fluctuation-exchange solver in combination with the Disordered Local Moment approach, and photoemission spectra are calculated within the one-step model. It is shown that the formation of local magnetic moments in gamma-Mn is very sensitive to the value of Hund's exchange parameter. Comparison with the experimental photoemission spectra demonstrates that gamma-Mn is a strongly correlated system, with the Hubbard band formation, which cannot be described by the perturbative approach. However, minor change of parameters would transform it into a weakly correlated system.

cond-mat.str-el↗

arXiv2008

Correlation effects in total energy of transition metals and related properties

We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear Muffin-Tin Orbital (FP-LMTO) and Korringa-Kohn-Rostoker (FP-KKR) methods with a perturbative solver for the effective impurity suitable for moderately correlated systems. We have tested the method in detail for the case of Ni and investigated the sensitivity of the results to the computational scheme and to the complete self-consistency. It is demonstrated that the LDA+DMFT method can resolve a long-standing controversy between the LDA/GGA density functional approach and experiment for equilibrium lattice constant and bulk modulus of Mn.

cond-mat.str-el↗