arXiv subjects

L. Chioncel

Publications and source records attributed to L. Chioncel.

At least 37 records · Page 2Linked to original sources

arXiv2020

Lattice dynamics of palladium in the presence of electronic correlations

We compute the phonon dispersion, density of states, and the Grüneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results for ground state properties (equilibrium lattice parameter and bulk modulus) and the experimentally measured phonon spectra. We demonstrate that at temperatures $T \lesssim 20~K$ the phonon frequency in the vicinity of the Kohn anomaly, $ω_{T1}({\bf q}_{K})$, strongly decreases. This is in contrast to DFT where this frequency remains essentially constant in the whole temperature range. Apparently correlation effects reduce the restoring force of the ionic displacements at low temperatures, leading to a mode softening.

cond-mat.str-el↗

arXiv2019

Magnetic 2D electron liquid at the surface of Heusler semiconductors

Conducting and magnetic properties of a material often change in some confined geometries. However, a situation where a non-magnetic semiconductor becomes both metallic and magnetic at the surface is quite rare, and to the best of our knowledge has never been observed in experiment. In this work, we employ first-principles electronic structure theory to predict that such a peculiar magnetic state emerges in a family of quaternary Heusler compounds. We investigate magnetic and electronic properties of CoCrTiP, FeMnTiP and CoMnVAl. For the latter material, we also analyse the magnetic exchange interactions and use them for parametrizing an effective spin Hamiltonian. According to our results, magnetism in this material should persist at temperatures at least as high as 155 K.

cond-mat.str-el↗

arXiv2018

Correlated electronic structure with uncorrelated disorder

We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of the particularly simple parameterization of the electron Green's function within the linearized muffin-tin orbitals method, we show that it is possible to greatly simplify the embedding of the self-energy. This in turn facilitates the implementation of the coherent potential approximation, which is used to model the substitutional disorder. The computational technique is tested on the Cu-Pd binary alloy system, and for disordered Mn-Ni interchange in the half-metallic NiMnSb.

cond-mat.str-el↗

arXiv2018

Systematic Quantum Cluster Typical Medium Method For the Study of Localization in Strongly Disordered Electronic Systems

Great progress has been made in the last several years towards understanding the properties of disordered electronic systems. In part, this is made possible by recent advances in quantum effective medium methods which enable the study of disorder and electron-electronic interactions on equal footing. They include dynamical mean field theory and the coherent potential approximation, and their cluster extension, the dynamical cluster approximation. Despite their successes, these methods do not enable the first-principles study of the strongly disordered regime, including the effects of electronic localization. The main focus of this review is the recently developed typical medium dynamical cluster approximation for disordered electronic systems. This method has been constructed to capture disorder-induced localization, and is based on a mapping of a lattice onto a quantum cluster embedded in an effective typical medium, which is determined self-consistently. Here we provide an overview of various recent applications of the typical medium dynamical cluster approximation to a variety of models and systems, including single and multi-band Anderson model, and models with local and off-diagonal disorder. We then present the application of the method to realistic systems in the framework of the density functional theory.

cond-mat.dis-nn↗

arXiv2018

Predicting the conductance of strongly correlated molecules: the Kondo effect in perchlorotriphenylmethyl/Au junctions

Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold electrodes, we develop a method that combines density functional theory (DFT), quantum transport theory, numerical renormalization group (NRG) calculations and renormalized super-perturbation theory (rSPT) to compute both equilibrium and non-equilibrium properties of strongly correlated nanoscale systems at low temperatures effectively from first principles. We determine the possible atomic structures of the interfaces between the molecule and the electrodes, which allow us to estimate the Kondo temperature and the characteristic transport properties, which compare well with experiments. By using the non-equilibrium rSPT results we assess the range of validity of equilibrium DFT+NRG-based transmission calculations for the evaluation of the finite voltage conductance. The results demonstrate that our method can provide qualitative insights into the properties of molecular junctions when the molecule-metal contacts are amorphous or generally ill-defined, and that it can further give a fully quantitative description when the experimental contact structures are well characterized.

cond-mat.str-el↗

arXiv2018

Density functional theory study of vacancy induced magnetism in Li$_{3}$N

The effect of lithium vacancies in the hexagonal structure of $α-$Li$_3$N, is studied within the framework of density functional theory. Vacancies ($\square$) substituting for lithium in $α-$Li$_2$(Li$_{1-x}\square_x$)N are treated within the coherent potential approximation as alloy components. According to our results long range N($p$)-ferromagnetism ($\sim 1$ $μ_B$) sets in for vacancy substitution within the [Li$_2$N] layers ($x \ge 0.7$) with no significant change in unit cell dimensions. By total energies differences we established that in-plane exchange couplings are dominant. Vacancies substituting inter-plane Li, leads to a considerable structural collapse ($c/a \approx 0.7$) and no magnetic moment formation.

cond-mat.mtrl-sci↗

arXiv2018

Magnetic properties of YCo$_5$ compound at high pressure

The crystal structure and magnetic properties of YCo$_5$ compound have been studied by neutron diffraction, in the pressure range $0 \le p \le 7.2 \ GPa$. The experimental data are analyzed together with results from the combined Density Functional and Dynamical Mean-Field Theory. A good agreement between the experimentally determined and calculated values of cobalt moments is shown. Our scenario for the behavior of YCo$_5$ under pressure, is the combined action of the Lifshitz transition with a strong local electron-electron interaction.

cond-mat.str-el↗

arXiv2018

Positron annihilation spectroscopy for the pure and Niobium doped ZrCo$_2$Sn Heusler compound

We perform spin-polarized two-dimensional angular correlation of annihilation radiation (2D-ACAR) calculations for the recently predicted ZrCo$_2$Sn-Weyl Heusler compound within the density functional theory using the generalized gradient approximation (GGA) and its extension GGA+U. We confirm that within the GGA+U method, a pair of Weyl-points are revealed, and that by doping with Niobium, for the composition Nb$_{0.3}$Zr$_{0.7}$Co$_2$Sn, the Weyl points are reaching the Fermi level. Our 2D-ACAR results indicate the existence of the Weyl points, however, within the present calculation, it is uncertain if the smearing at the Fermi level can be attributed to the positron wave function.

cond-mat.str-el↗

arXiv2017

Magnetic Compton profiles of disordered Fe$_{0.5}$Ni$_{0.5}$ and ordered FeNi alloys

We study the magnetic Compton profile (MCP) of the disordered Fe$_{0.5}$Ni$_{0.5}$ and of the ordered FeNi alloys and discuss the interplay between structural disorder and electronic correlations. The Coherent Potential Approximation is employed to model the substitutional disorder within the single-site approximation, while local electronic correlations are captured with the Dynamical Mean Field Theory. Comparison with the experimental data reveals the limitation of local spin-density approximation in low momentum region, where we show that including local but dynamic correlations the experimental spectra is excellently described. We further show that using local spin-density approximation no significant difference is seen between the MCP spectra of the disordered Fe$_{0.5}$Ni$_{0.5}$ and a hypothetical, ordered FeNi alloy with a simple cubic unit cell. Only by including the electronic correlations, the spectra significantly separate, from the second Brillouin zone boundary down to zero momenta. The difference between the MCP spectra of ordered and disordered alloys is discussed also in terms of the atomic-type decompositions. Finally based on the presented calculations we predict the shape of the MCP profile for the ordered FeNi alloy along the [111] direction.

cond-mat.mtrl-sci↗

arXiv2017

Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures

We examine the ballistic conduction through Au-NiMnSb-Au heterostructures consisting of up to four units of NiMnSb in the scattering region. We investigate the dependence of the transmission function computed within the local spin density approximation (LSDA) of the density functional theory (DFT) on the number of half-metallic units in the scattering region. For a single NiMnSb unit the transmission function displays a spin polarization of around 50 % in a window of 1 eV centered around the Fermi level. By increasing the number of layers an almost complete spin polarization of the transmission is obtained in the same energy window. Supplementing the DFT-LSDA calculations with local electronic interactions, of Hubbard-type on the Mn sites, leads to a hybridization between the interface and many-body states. The significant reduction of the spin polarization seen in the density of states is not apparent in the spin-polarization of the conduction electron transmission, which suggests the localized nature of the hybridized interface and many-body induced states.

cond-mat.str-el↗

arXiv2017

Analytic continuation-free Green's function approach to correlated electronic structure calculations

We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the Kohn-Sham iterative scheme without the need for the numerically ill-posed analytic continuation of the Green's function and of the self-energy. This is achieved by producing the Kohn-Sham Hamiltonian in the sub-space of correlated partial waves and allows to formulate the Green's function directly on the Matsubara axis. The spectral moments of the Matsubara Green's function enable us to put together the real space charge density, therefore the charge self-consistency can be achieved. Our results for the spectral functions (density of states) and equation of state curves for transition metal elements, Fe, Ni and FeAl compound agree very well with those of Hamiltonian based LDA+DMFT implementations. The current implementation improves on numerical accuracy, requires a minimal effort besides the multiple scattering formulation and can be generalized in several ways that are interesting for applications to real materials.

cond-mat.str-el↗

arXiv2017

Scaling behavior of the Compton profile of alkali metals

The contribution of the valence electrons to the Compton profiles of the alkali metals is calculated using density functional theory. We show that the Compton profiles can be modeled by a $q-$Gaussian distribution, which is characterized by an anisotropic, element dependent parameter $q$. Thereby we derive an unexpected scaling behavior of the Compton profiles of all alkali metals.

cond-mat.mtrl-sci↗

arXiv2016

Typical-medium, multiple-scattering theory for disordered systems with Anderson localization

The typical medium dynamical cluster approximation (TMDCA) is reformulated in the language of multiple scattering theory to make possible first principles calculations of the electronic structure of substitutionally disordered alloys including the effect of Anderson localization. The TMDCA allows for a systematic inclusion of non-local multi-site correlations and at same time provides an order parameter, the typical density of states, for the Anderson localization transition. The relation between the dynamical cluster approximation and the multiple scattering theory is analyzed, and is illustrated for a tight-binding model.

cond-mat.dis-nn↗

arXiv2016

The electronic structure of palladium in the presence of many-body effects

Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory, LDA+DMFT, based on the fluctuation exchange approximation. The agreement between the experimentally determined and the theoretical lattice constant and bulk modulus is improved when correlation effects are included. It is found that correlations modify the Fermi surface around the neck at the $L$-point while the Fermi surface tube structures show little correlation effects. At the same time we discuss the possibility of satellite formation in the high energy binding region. Spectral functions obtained within the LDA+DMFT and $GW$ methods are compared to discuss non-local correlation effects. For relatively weak interaction strength of the local Coulomb and exchange parameters spectra from LDA+DMFT shows no major difference in comparison to $GW$.

cond-mat.str-el↗

arXiv2015

Transmission through correlated Cu$_n$CoCu$_n$ heterostructures

The effects of local electronic interactions and finite temperatures upon the transmission across the Cu$_4$CoCu$_4$ metallic heterostructure are studied in a combined density functional and dynamical mean field theory. It is shown that, as the electronic correlations are taken into account via a local but dynamic self-energy, the total transmission at the Fermi level gets reduced (predominantly in the minority spin channel), whereby the spin polarization of the transmission increases. The latter is due to a more significant $d$-electrons contribution, as compared to the non-correlated case in which the transport is dominated by $s$ and $p$ electrons.

cond-mat.mtrl-sci↗

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

Static corrections versus dynamic correlation effects in the valence band Compton profile spectra of Ni

We compute the Compton profile of Ni using the Local Density Approximation of Density Functional Theory supplemented with electronic correlations treated at different levels. The total/magnetic Compton profiles show not only quantitative but also qualitative significant differences depending weather Hubbard corrections are treated at a mean field +U or in a more sophisticated dynamic way. Our aim is to discuss the range and capability of electronic correlations to modify the kinetic energy along specific spatial directions. The second and the fourth order moments of the difference in the Compton profiles are discussed as a function of the strength of local Coulomb interaction $U$.

cond-mat.mtrl-sci↗

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↗