arXiv subjects

Liviu Chioncel

Publications and source records attributed to Liviu Chioncel.

At least 19 recordsLinked to original sources

arXiv2025

A non-equilibrium quantum transport framework for spintronic devices with dynamical correlations

Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact charge and spin transport. Existing {\it ab initio} methods either capture bias-dependent transport but neglect dynamical correlations or include correlations but are restricted to equilibrium or linear-response regimes. To overcome these limitations, we present a framework for steady-state quantum transport, combining density functional theory (DFT), the non-equilibrium Greens' function (NEGF) method, and dynamical mean-field theory (DMFT). The framework is then applied to Cu/Co/vacuum/Cu and an Fe/MgO/Fe tunnel junction. In Co, correlations drive a transition from Fermi-liquid to non-Fermi-liquid behavior under finite bias, due to scattering of electrons with electron-hole pairs. In contrast, in the Fe/MgO/Fe junction, correlation effects are weaker: Fe remains close to equilibrium even at large biases. Nevertheless, inelastic scattering can still induce partly incoherent transport that modifies the device's response to the external bias. Overall, our framework provides a route to model spintronic devices beyond single-particle descriptions, while also suggesting new interpretations of experiments.

cond-mat.str-el↗

arXiv2025

Exploring strong electronic correlations in the breathing kagome metal Fe$_3$Sn

Kagome metals have emerged as pivotal materials in condensed matter physics due to their unique geometric arrangement and intriguing electronic properties. Understanding the origin of magnetism in these materials, particularly in iron rich Fe-Sn binary compounds like Fe$_3$Sn, holds a significant importance, as they represent potential candidates for permanent magnets with a high Curie temperature and a strong magnetic anisotropy. In the present study, we employ density-functional theory and dynamical mean-field theory to analyze the electronic structure and magnetic properties of Fe$_3$Sn. Our investigation reveals the presence of several nearly-flat bands and Weyl nodes at low excitation energies. The inclusion of local correlation effects is shown to push these features even closer to the Fermi energy, which may be important for their manipulation via external stimuli. Regarding magnetism, the Hubbard-like interaction leads to an increase of orbital polarization at the expenses of a minor reduction of the spin moment. The magnetic anisotropy energy exhibits a strong dependence on the particular choice of the Coulomb interaction parameters. Additionally, our detailed analysis of the interatomic exchange interactions indicates a significant contribution from the antisymmetric exchange, i.e. the Dzyaloshinskii-Moriya interaction, which showcases the existence of magnetic chirality in the system. Overall, our investigation highlights a strong interplay between the flat bands near the Fermi level, the local Coulomb interaction and the triangular geometry of the lattice, which plays a crucial role in driving the magnetic properties of this material.

cond-mat.str-el↗

arXiv2023

Large ordered moment with strong easy-plane anisotropy and vortex-domain pattern in the kagome ferromagnet Fe$_3$Sn

We report the structural and magnetic properties of high-quality bulk single crystals of the kagome ferromagnet Fe$_3$Sn. The dependence of magnetisation on the magnitude and orientation of the external field reveals strong easy-plane type uniaxial magnetic anisotropy, which shows a monotonous increase from $K_1=-0.99\times 10^6 J/m^3$ at 300\,K to $-1.23\times10^6 J/m^3$ at 2\,K. Our \textit{ab initio} electronic structure calculations yield the value of total magnetic moment of about 6.9 $μ_B$/f.u. and a magnetocrystalline anisotropy energy density of 0.406\,meV/f.u. ($1.16\times10^6 J/m^3$) both being in good agreement with the experimental values. The self-consistent DFT computations for the components of the spin/orbital moments indicate that the small difference between the saturation magnetisations measured along and perpendicular to the kagome layers results from the subtle balance between the Fe and Sn spin/orbital moments on the different sites. In zero field, magnetic force microscopy reveals micrometer-scale magnetic vortices with weakly pinned cores that vanish at $\sim$3\,T applied perpendicular to the kagome plane. Our micromagnetic simulations, using the experimentally determined value of anisotropy, well reproduce the observed vortex-domain structure. The present study, in comparison with the easy-axis ferromagnet Fe$_3$Sn$_2$, shows that varying the stacking of kagome layers provides an efficient control over magnetic anisotropy in this family of Fe-based kagome magnets.

cond-mat.mtrl-sci↗

arXiv2022

Dynamical Mean-Field Theory for spin-dependent electron transport in spin-valve devices

We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions presenting alternating Cu and Co layers, which exhibit spin-dependent charge transport and giant magnetoresistance (GMR) effect. The calculations show that the coherent transmission through the $3d$ states is greatly suppressed by electron correlations. This is mainly due to the finite lifetime induced by the electron-electron interaction and is directly related to the imaginary part of the computed many-body DMFT self-energy. At the Fermi energy, where in accordance with the Fermi-liquid behavior the imaginary part of the self-energy vanishes, the suppression of the transmission is entirely due to the shifts of the energy spectrum induced by electron correlations. Based our results, we finally suggest that the GMR measured in Cu/Co heterostructures for electrons with energies about 1 eV above the Fermi energy is a clear manifestation of dynamical correlation effects.

cond-mat.str-el↗

arXiv2022

Ab initio Approaches to High Entropy Alloys: A Comparison of CPA, SQS, and Supercell Methods

We present a comparative study of different modeling approaches to the electronic properties of the $\textrm{Hf}_{0.05}\textrm{Nb}_{0.05}\textrm{Ta}_{0.8}\textrm{Ti}_{0.05}\textrm{Zr}_{0.05}$ high entropy alloy. Common to our modeling is the methodology to compute the one-particle Green's function in the framework of density functional theory. We demonstrate that the special quasi-random structures modeling and the supercell, i.e. the locally self-consistent multiple-scatering methods provide very similar results for the ground state properties such as the spectral function (density of states) and the equilibrium lattice parameter. To reconcile the multiple-scattering single-site coherent potential approximation with the real space supercell methods, we included the effect of screening of the net charges of the alloy components. Based on the analysis of the total energy and spectral functions computed within the density functional theory, we found no signature for the long-range or local magnetic moments formation in the $\textrm{Hf}_{0.05}\textrm{Nb}_{0.05}\textrm{Ta}_{0.8}\textrm{Ti}_{0.05}\textrm{Zr}_{0.05}$ high entropy alloy, instead we find possible superconductivity below $\sim 9$K.

cond-mat.mtrl-sci↗

arXiv2022

The DFT+$Σ_2$ method for electron correlation effects at transition metal surfaces

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our implementation is designed to describe ferromagnetic metallic thin films on a substrate. The performances are assessed in detail for a Fe monolayer on a W(110) substrate, a prototypical nanoscale magnetic system. Comparing our results to photoemission data, we find qualitative and quantitative improvements in the calculated spectral function with respect to the results of Density Functional Theory within the local spin density approximation. In particular, the spin-splitting of the $d$ states is drastically reduced and, at the same time, their spectral width becomes narrower. The method is therefore able to account for the main correlation effects in the system.

cond-mat.str-el↗

arXiv2021

$L$-hole Pockets of the Palladium Fermi Surface Revealed by Positron Annihilation Spectroscopy

Using the combined Density Functional and Dynamical Mean Field theory we study relativistic corrections to the Fermi surface of palladium. We find indeed that relativistic corrections create a small hole pockets at the $L$-symmetry points. Furthermore we show that the computed two dimensional Angular Correlation of Electron Positron Annihilation Radiation (the so called $2D$-ACAR) clearly demonstrates the existence of these $L$-hole pockets, which remains robust against electronic correlations. A $2D$-ACAR experiment should therefore provide the "smoking-gun" proof for the existence of the $L$-hole pockets in the palladium Fermi surface.

cond-mat.str-el↗

arXiv2021

Real Space Quantum Cluster Formulation for the Typical Medium Theory of Anderson Localization

We develop a real space cluster extension of the typical medium theory (cluster-TMT) to study Anderson localization. By construction, the cluster-TMT approach is formally equivalent to the real space cluster extension of the dynamical mean field theory. Applying the developed method to the 3D Anderson model with a box disorder distribution, we demonstrate that cluster-TMT successfully captures the localization phenomena in all disorder regimes. As a function of the cluster size, our method obtains the correct critical disorder strength for the Anderson localization in 3D, and systematically recovers the re-entrance behavior of the mobility edge. From a general perspective, our developed methodology offers the potential to study Anderson localization at surfaces within quantum embedding theory.

cond-mat.dis-nn↗

arXiv2021

Phonon anomalies associated with spin reorientation in the Kagome ferromagnet Fe3Sn2

Polarization- and temperature-dependent Raman data along with theoretical simulations are presented for the Kagome ferromagnet Fe_3Sn_2. Eight out of nine expected phonon modes were identified. The experimental energies compare well with those from the simulations. The analysis of the line widths indicates relatively strong phonon-phonon coupling in the range 0.1 to 1. The temperature-dependent frequencies of three A_{1g} modes show weak anomalies at approximately 100 K. In contrast, the linewidths of all phonon modes follow the conventional exponential broadening up to room temperature except for the softest A_{1g} mode, whose width exhibits a kink close to 100 K and becomes nearly constant for T > 100 K. These features are indicative of a spin reorientation taking place in the temperature range above 100 K which might arise from spin-phonon coupling. The low-energy part of the electronic continuum in E_g symmetry depends strongly on temperature. The possible reasons include particle-hole excitation tracking the resistivity, a spin-dependent gap or spin fluctuations.

cond-mat.mtrl-sci↗

arXiv2021

Fermi-Surface Modeling of Light-Rare-Earth Hexaborides with 2D-ACAR Spectroscopy

Two dimensional angular correlation of the positron annihilation radiation (2D-ACAR) spectra are measured for $\mathrm{LaB}_6$ along high symmetry directions and compared with first principle calculations based on density functional theory (DFT). This allows the modeling of the Fermi surface in terms of ellipsoid electron pockets centered at $X$-points elongated along the $Σ$ axis (${Γ-M}$ direction). The obtained structure is in agreement with quantum oscillation measurements and previous band structure calculations. For the isostructural topologically not-trivial $\mathrm{SmB}_6$ the similar ellipsoids are connected through necks that have significantly smaller radii in the case of $\mathrm{LaB}_6$. A theoretical analysis of the 2D-ACAR spectra is also performed for $\mathrm{CeB}_6$ including the on-site repulsion $U$ correction to the local-density approximation (LDA+$U$) of the DFT. The similarities of 2D-ACAR spectra and the Fermi-surface projections of these two compounds allow to infer that both $\mathrm{LaB}_6$ and $\mathrm{CeB}_6$ are topologically trivial correlated metals.

cond-mat.mtrl-sci↗

arXiv2021

Spin-polarization and resonant states in electronic conduction through a correlated magnetic layer

The transmission through a magnetic layer of correlated electrons sandwiched between non-interacting normal-metal leads is studied within model calculations. We consider the linear regime in the framework of the Meir-Wingreen formalism, according to which the transmission can be interpreted as the overlap of the spectral function of the surface layer of the leads with that of the central region. By analyzing these spectral functions, we show that a change of the coupling parameter between the leads and the central region significantly and non-trivially affects the conductance. The role of band structure effects for the transmission is clarified. For a strong coupling between the leads and the central layer, high-intensity localized states are formed outside the overlapping bands, while for weaker coupling this high-intensity spectral weight is formed within the leads' continuum band around the Fermi energy. A local Coulomb interaction in the central region modifies the high-intensity states, and hence the transmission. For the present setup, the major effect of the local interaction consists in shifts of the band structure, since any sharp features are weakened due to the macroscopic extension of the configuration in the directions perpendicular to the transport direction.

cond-mat.mes-hall↗

arXiv2019

Locally self-consistent embedding approach for disordered electronic systems

We present a new embedding scheme for the locally self-consistent method to study disordered electron systems. We test this method in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used to efficiently compute the local Green's function of a supercell embeded into a local typical medium. We find a quick convergence as the size of the local interaction zone which reduces the computational costs as expected. This method captures the Anderson localization transition and accurately predicts the critical disorder strength. The present work opens the path towards the development of a typical medium embedding scheme for the $O(N)$ multiple scattering methods.

cond-mat.dis-nn↗

arXiv2019

On the superconducting nature of the Bi-II phase of elemental Bismuth

The superconductivity in the Bi-II phase of elemental Bismuth (transition temperature $T_{\rm c}\simeq3.92$ K at pressure $p\simeq 2.80$ GPa) was studied experimentally by means of the muon-spin rotation as well as theoretically by using the Eliashberg theory in combination with Density Functional Theory calculations. Experiments reveal that Bi-II is a type-I superconductor with a zero temperature value of the thermodynamic critical field $B_{\rm c}(0)\simeq31.97$~mT. The Eliashberg theory approach provides a good agreement with the experimental $T_{\rm c}$ and the temperature evolution of $B_{\rm c}$. The estimated value for the retardation (coupling) parameter $k_{\rm B}T_{\rm c}/ω_{\rm ln} \approx 0.07$ ($ω_{\rm ln}$ is the logarithmically averaged phonon frequency) suggests that Bi-II is an intermediately-coupled superconductor.

cond-mat.supr-con↗

arXiv2019

Superconductivity of Bi-III phase of elemental Bismuth: insights from Muon-Spin Rotation and Density Functional Theory

Using muon-spin rotation the pressure-induced superconductivity in the Bi-III phase of elemental Bismuth (transition temperature $T_{\rm c}\simeq7.05$ K) was investigated. The Ginzburg-Landau parameter $κ=λ/ξ=30(6)$ ($λ$ is the magnetic penetration depth, $ξ$ is the coherence length) was estimated which is the highest among single element superconductors. The temperature dependence of the superconducting energy gap [$Δ(T)$] reconstructed from $λ^{-2}(T)$ deviates from the weak-coupled BCS prediction. The coupling strength $2Δ/k_{\rm B}T_{\rm c}\simeq 4.34$ was estimated thus implying that Bi-III stays within the strong coupling regime. The Density Functional Theory calculations suggest that superconductivity in Bi-III could be described within the Eliashberg approach with the characteristic phonon frequency $ω_{\rm ln}\simeq 5.5$ meV. An alternative pairing mechanism to the electron-phonon coupling involves the possibility of Cooper pairing induced by the Fermi surface nesting.

cond-mat.supr-con↗

arXiv2018

Half-metallicity and magnetism in the Co$_2$MnAl/CoMnVAl heterostructure

We present a study of the electronic structure and magnetism of Co$_2$MnAl, CoMnVAl and their heterostructure. We employ a combination of density-functional theory and dynamical mean-field theory (DFT+DMFT). We find that Co$_2$MnAl is a half-metallic ferromagnet, whose electronic and magnetic properties are not drastically changed by strong electronic correlations, static or dynamic. Non-quasiparticle states are shown to appear in the minority spin gap without affecting the spin-polarization at the Fermi level predicted by standard DFT. We find that CoMnVAl is a semiconductor or a semi-metal, depending on the employed computational approach. We then focus on the electronic and magnetic properties of the Co$_2$MnAl/CoMnVAl heterostructure, predicted by previous first principle calculations as a possible candidate for spin-injecting devices. We find that two interfaces, Co-Co/V-Al and Co-Mn/Mn-Al, preserve the half-metallic character, with and without including electronic correlations. We also analyse the magnetic exchange interactions in the bulk and at the interfaces. At the Co-Mn/Mn-Al interface, competing magnetic interactions are likely to favor the formation of a non-collinear magnetic order, which is detrimental for the spin-polarization.

cond-mat.mtrl-sci↗

arXiv2016

Electronic Correlations in Vanadium Revealed by Electron-Positron Annihilation Measurements

The electronic structure of vanadium measured by Angular Correlation of electron-positron Annihilation Radiation (ACAR) is compared with the predictions of the combined Density Functional and Dynamical Mean-Field Theory (DMFT). Reconstructing the momentum density from five 2D projections we were able to determine the full Fermi surface and found excellent agreement with the DMFT calculations. In particular, we show that the local, dynamic self-energy corrections contribute to the anisotropy of the momentum density and need to be included to explain the experimental results.

cond-mat.str-el↗

arXiv2015

Electron-electron interaction strength in ferromagnetic nickel determined by spin-polarized positron annihilation

The two-photon momentum distribution of annihilating electron-positron pairs in ferromagnetic nickel (Ni) was determined by measuring the spin-polarized two-dimensional angular correlation of annihilation radiation (ACAR). The spectra were compared with theoretical results obtained within LDA+DMFT, a combination of the local density approximation (LDA) and the many-body dynamical mean-field theory (DMFT). The self-energy describing the electronic correlations in Ni is found to make important anisotropic contributions to the momentum distribution which are not present in LDA. Based on a detailed comparison of the theoretical and experimental results the strength of the local electronic interaction U in ferromagnetic Ni is determined as 2.0 +- 0.1 eV.

cond-mat.str-el↗

arXiv2014

Electronic momentum redistribution along bond axes of Fe and Ni

We discuss the momentum redistribution along nearest and next nearest neighbour bond axes of Fe and Ni, using the Shannon entropy formula. We find that within the combined Density Functional and Dynamical Mean Field Theory weight redistribution takes place towards lower momenta as a function of the local Coulomb parameter U . This effect is more pronounced for Fe than Ni.

cond-mat.str-el↗