Publications (62)
Non-local corrections to the typical medium theory of Anderson localization
H. Terletska, A. Moilanen, K. -M. Tam +6
We use the recently developed finite cluster typical medium approach to study the Anderson localization transition in three dimensions. Applying our method to the box and binary al…
Multiple scattering formalism for correlated systems: A KKR+DMFT approach
J. Minar, L. Chioncel, A. Perlov +3
We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-b…
Correlated electronic states at a ferromagnetic oxide interface
D. Jones, A. Weh, A. Ãstlin +5
We propose a minimal tight-binding model for the electronic interface layer of the LaAlO/SrTiO heterostructure with oxygen vacancies. In this model, the effective carriers…
Lattice dynamics of palladium in the presence of electronic correlations
W. H. Appelt, A. Ãstlin, I. Di Marco +4
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…
De Haas-van Alphen effect and Fermi surface properties of single crystal CrB2
M. Brasse, L. Chioncel, J. Kunes +7
We report the angular dependence of three distinct de Haas-van Alphen (dHvA) frequencies of the torque magnetization in the itinerant antiferromagnet CrB2 at temperatures down to 0…
Typical-medium, multiple-scattering theory for disordered systems with Anderson localization
H. Terletska, Y. Zhang, L. Chioncel +2
The typical medium dynamical cluster approximation (TMDCA) is reformulated in the language of multiple scattering theory to make possible first principles calculations of the elect…
Half-Metallic Ferromagnetism and the spin polarization in CrO
L. Chioncel, H. Allmaier, E. Arrigoni +4
We present electronic structure calculations in combination with local and non-local many-body correlation effects for the half-metallic ferromagnet CrO. Finite-temperature Dyn…
Magneto-optical detection of topological contributions to the anomalous Hall effect in a kagome ferromagnet
F. L. Schilberth, N. Unglert, L. Prodan +9
A single ferromagnetic kagome layer is predicted to realize a Chern insulator with quantized Hall conductance, which upon stacking can become a Weyl-semimetal with large anomalous…
Half-metallic ferromagnets: From band structure to many-body effects
M. I. Katsnelson, V. Yu. Irkhin, L. Chioncel +2
A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin…
Dynamical mean-field theory of the Anderson-Hubbard model with local and non-local disorder in tensor formulation
A. Weh, Y. Zhang, A. Ãstlin +7
To explore correlated electrons in the presence of local and non-local disorder, the Blackman-Esterling-Berk method for averaging over off-diagonal disorder is implemented into dyn…
Spectral properties of heterostructures containing half-metallic ferromagnets in the presence of local many-body correlations
A. Weh, J. Otsuki, H. Schnait +4
In this work, we investigate models for bulk, bi- and multilayers containing half-metallic ferromagnets (HMFs), at zero and at finite temperature, in order to elucidate the effects…
Observation and theoretical description of the pure Fano-effect in the valence-band photo-emission of ferromagnets
J. Minar, H. Ebert, C. De Nadai +6
The pure Fano-effect in angle-integrated valence-band photo-emission of ferromagnets has been observed for the first time. A contribution of the intrinsic spin polarization to the…
Electronic correlations in short period (CrAs)/(GaAs) ferromagnetic heterostructures
L. Chioncel, I. Leonov, H. Allmaier +4
We investigate half-metallicity in [001] stacked (CrAs)/(GaAs) heterostructures with by means of a combined many-body and electronic structure calculation. Inter…
Compressed Sensing of Compton Profiles for Fermi Surface Reconstruction: Concept and Implementation
J. Otsuki, K. Yoshimi, Y. Nakanishi-Ohno +3
Compton scattering is a well-established technique that can provide detailed information about electronic states in solids. Making use of the principle of tomography, it is possibl…
Easy-cone state mediating the spin reorientation in topological kagome magnet FeSn
L. Prodan, D. M. Evans, A. S. Sukhanov +7
We investigated temperature-driven spin reorientation (SR) in the itinerant kagome magnet FeSn using high-resolution synchrotron x-ray diffraction, neutron diffraction, mag…
Half-metallic ferromagnetism induced by dynamic electron correlations in VAs
L. Chioncel, Ph. Mavropoulos, M. LežaiÄ +4
The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to…
Electronic correlations and Fermi liquid behavior of intermediate-band states in titanium-doped silicon
A. Ãstlin, L. Chioncel
We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correla…
Magnetic Compton profiles of disordered FeNi and ordered FeNi alloys
D. Benea, J. Minár, H. Ebert +1
We study the magnetic Compton profile (MCP) of the disordered FeNi and of the ordered FeNi alloys and discuss the interplay between structural disorder and electron…
Momentum space anisotropy of electronic correlations in Fe and Ni - an analysis of magnetic Compton profiles
L. Chioncel, D. Benea, H. Ebert +2
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…
Theoretical investigation of spin-filtering in CrAs / GaAs heterostructures
B. A. Stickler, C. Ertler, W. Pötz +1
The electronic structure of bulk fcc GaAs, fcc and tetragonal CrAs, and CrAs/GaAs supercells, computed within LMTO local spin-density functional theory, is used to extract the band…
Absence of halfmetallicity in defect-free Cr, Mn-delta-doped Digital Magnetic Heterostructures
F. BeiuÅeanu, C. Horea, E. -V. Macocian +3
We present results of a combined density functional and many-body calculations for the electronic and magnetic properties of the defect-free digital ferromagnetic heterostructures…
Infuence of correlation effects on the of magneto-optical properties of half-metallic ferromagnet NiMnSb
S. Chadov, J. Minar, H. Ebert +4
The magneto-optical spectra of NiMnSb were calculated in the framework of the Local Spin Density Approximation (LSDA) combined with Dynamical Mean-Field Theory (DMFT). Comparing wi…
Transmission through correlated CuCoCu heterostructures
L. Chioncel, C. Morari, A. Ãstlin +7
The effects of local electronic interactions and finite temperatures upon the transmission across the CuCoCu metallic heterostructure are studied in a combined density func…
Ab-initio calculations of the optical and magneto-optical properties of moderately correlated systems: accounting for correlation effects
A. Perlov, S. Chadov, H. Ebert +3
The influence of dynamical correlation effects on the magneto-optical properties of ferromagnetic Fe and Ni has been investigated. In addition the temperature dependence of the sel…
Magnetic Compton profiles of Fe and Ni corrected by dynamical electron correlations
D. Benea, J. Minár, S. Mankovsky +2
Magnetic Compton profiles (MCPs) of Ni and Fe along [111] direction have been calculated using a combined Density Functional and many-body theory approach. At the level of the loca…
Model Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2
A. Yamasaki, L. Chioncel, A. I. Lichtenstein +1
Using the recently developed Nth-order muffin-tin-orbital (NMTO) based downfolding technique we revisit the electronic properties of half-metallic ferromagnets, the semi-Heusler Ni…
Density functional theory study of vacancy induced magnetism in LiN
A. Ãstlin, L. Chioncel, E. Burzo
The effect of lithium vacancies in the hexagonal structure of LiN, is studied within the framework of density functional theory. Vacancies () substituting for lit…
Analytic continuation-free Green's function approach to correlated electronic structure calculations
A. Ãstlin, L. Vitos, L. Chioncel
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 implem…
Scaling behavior of the Compton profile of alkali metals
M. Sekania, W. H. Appelt, D. Benea +3
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 model…
Titanium Nitride - a correlated metal at the threshold of a Mott transition
H. Allmaier, L. Chioncel, E. Arrigoni
We investigate electron correlation effects in stoichiometric Titanium Nitride (TiN) using a combination of electronic structure and many-body calculations. In a first step, the Nt…
Majority-spin non-quasiparticle states in half-metallic ferrimagnet MnVAl
L. Chioncel, E. Arrigoni, M. I. Katsnelson +1
The density of non-quasiparticle states in the ferrimagnetic full-Heuslers MnVAl alloy is calculated from first principles upon appropriate inclusion of correlations. In contra…
Quasiparticle Fermi surfaces of niobium and niobium-titanium alloys at high pressure
D. Jones, A. Ãstlin, A. Chmeruk +4
The electronic structure of pure niobium and the niobium-titanium alloy NbTi in the bcc-phase at pressures up to GPa is investigated, to reveal possible fac…
Static corrections versus dynamic correlation effects in the valence band Compton profile spectra of Ni
L. Chioncel, D. Benea, S. Mankovsky +2
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 t…
One particle spectral function and analytic continuation for many-body implementation in the EMTO method
A. Ãstlin, L. Chioncel, L. Vitos
We investigate one of the most common analytic continuation techniques in condensed matter physics, namely the Padé approximant. Aspects concerning its implementation in the exact…
On the effect of short-range magnetic ordering on electron energy-loss spectra in spinels
D. W. McComb, A. J. Craven, L. Chioncel +2
The energy-loss near-edge structure (ELNES) at the oxygen edge in two spinels (A=Mg, B=Al,Cr) is reported. In the experimental data is successfully modell…
Magnetoelastic signatures of the conical state and charge density waves in antiferromagnetic FeGe
L. Prodan, J. Sourd, S. Zherlitsyn +1
Kagome systems host intertwined spin, charge, and lattice degrees of freedom that drive emergent collective states. Here, we identify two distinct energy scales in the noncollinear…
Correlated electronic structure with uncorrelated disorder
A. Ãstlin, L. Vitos, L. Chioncel
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density fun…
Magnetism and electronic structure calculation of SmN
C. Morari, F. BeiuÅeanu, I. Di Marco +4
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 a…
Half-metallicity in NiMnSb: a Variational Cluster Approach with ab-initio parameters
H. Allmaier, L. Chioncel, E. Arrigoni +2
Electron correlation effects in the half-metallic ferromagnet NiMnSb are investigated within a combined density functional and many-body approach. Starting from a realistic multi-o…
Ab initio typical medium theory of substitutional disorder
A. Ãstlin, Y. Zhang, H. Terletska +7
By merging single-site typical medium theory with density functional theory we introduce a self-consistent framework for electronic structure calculations of materials with substit…
Electron Correlations and the Minority-Spin Band Gap in Half-Metallic Heusler Alloys
L. Chioncel, E. Arrigoni, M. I. Katsnelson +1
Electron-electron correlations affect the band gap of half-metallic ferromagnets by introducing non-quasiparticle states just above the Fermi level. In contrast to the spin-orbit c…
Suppression of magnetism in CoSnS under external pressure
A. Chmeruk, D. Jones, R. Balducci +13
The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence…
Systematic Quantum Cluster Typical Medium Method For the Study of Localization in Strongly Disordered Electronic Systems
Hanna Terletska, Yi Zhang, Ka Ming Tam +4
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 q…
The electronic structure of palladium in the presence of many-body effects
A. Ãstlin, W. H. Appelt, I. Di Marco +6
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 comb…
Magnetic properties of YCo compound at high pressure
E. Burzo, P. Vlaic, D. P. Kozlenko +5
The crystal structure and magnetic properties of YCo compound have been studied by neutron diffraction, in the pressure range . The experimental data are…
Analytical results of Typical Medium Theory for the Bethe lattice with Cauchy disorder
A. Ãstlin, A. Östlin, I. Titvinidze +3
We present a combined numerical and analytically tractable realization of the typical medium theory (TMT) for Anderson localization on the infinite-connectivity Bethe lattice with…
Predicting the conductance of strongly correlated molecules: the Kondo effect in perchlorotriphenylmethyl/Au junctions
W. H. Appelt, A. Droghetti, L. Chioncel +5
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for per…
Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures
C. Morari, W. H. Appelt, A. Prinz-Zwick +4
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 tr…
Correlation effects in Co/Cu and Fe/Cr magnetic multilayers
L. Chioncel, A. I. Lichtenstein
The electronic structure of Co/Cu(001) and Fe/Cr(001) magnetic multilayers has been investigated within the local density approximation combined with dynamical mean field theory. O…
Scaling behavior of the momentum distribution of a quantum Coulomb system in a confining potential
J. A. E. Bonart, W. H. Appelt, D. Vollhardt +1
We calculate the single-particle momentum distribution of a quantum many-particle system in the presence of the Coulomb interaction and a confining potential. The region of interme…
Non-quasiparticle states in CoMnSi evidenced through magnetic tunnel junction spectroscopy measurements
L. Chioncel, Y. Sakuraba, E. Arrigoni +6
We investigate the effects of electronic correlations in the full-Heusler CoMnSi, by combining a theoretical analysis of the spin-resolved density of states with tunneling-cond…
Correlated metals and the LDA+U method
I. I. Mazin, A. G. Petukhov, L. Chioncel +1
While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the…
Rare-earth impurities in CoMnSi: an opportunity to improve Half-Metallicity at finite temperatures
E. Burzo, I. Balazs, L. Chioncel +2
We analyse the effects of doping Holmium impurities into the full-Heusler ferromagnetic alloy CoMnSi. Experimental results, as well as theoretical calculations within Density F…
Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach
L. Chioncel, L. Vitos, I. A. Abrikosov +3
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean f…
Nonquasiparticle states in half-metallic ferromagnet NiMnSb
L. Chioncel, M. I. Katsnelson, R. A. de Groot +1
Nonquasiparticle states above the Fermi energy are studied by first-principle dynamical mean field calculations for a prototype half-metallic ferromagnet, NiMnSb. We present a quan…
Positron annihilation spectroscopy for the pure and Niobium doped ZrCoSn Heusler compound
D. Benea, A. Ãstlin, J. A. Weber +2
We perform spin-polarized two-dimensional angular correlation of annihilation radiation (2D-ACAR) calculations for the recently predicted ZrCoSn-Weyl Heusler compound within th…
Tunable spin transport in CrAs: role of correlation effects
L. Chioncel, M. I. Katsnelson, G. A. de Wijs +2
Correlation effects on the electronic structure of half-metallic CrAs in zinc-blende structure are studied for different substrate lattice constants. Depending on the substrate the…
Superconducting transition temperatures of pure vanadium and vanadium-titanium alloys in the presence of dynamical electronic correlations
D. Jones, A. Ãstlin, A. Weh +4
Ordinary superconductors are widely assumed insensitive to small concentrations of random nonmagnetic impurities, whereas strong disorder suppresses superconductivity, ultimately l…
Electronic structure and magnetic properties of metallocene multiple-decker sandwich nanowires
C. Morari, H. Allmaier, F. BeiuÅeanu +2
We present a study of the electronic and magnetic properties of the multiple-decker sandwich nanowires () composed of cyclopentadienyl (CP) rings and 3d transition metal atom…
Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
A. D. N. James, M. Sekania, S. B. Dugdale +1
We calculated the magnetic Compton profiles (MCPs) of Ni using density functional theory supplemented by electronic correlations treated within dynamical mean-field theory (DMFT).…
Magnetic 2D electron liquid at the surface of Heusler semiconductors
S. Keshavarz, I. Di Marco, D. Thonig +3
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 magneti…
Charge dynamics in the Weyl semimetals NbIrTe and TaIrTe under pressure: Signatures of an electronic phase transition
M. Lamp, J. Ebad-Allah, A. Chmeruk +7
A high-pressure investigation of the Weyl semimetals NbIrTe and TaIrTe is presented, using infrared spectroscopy supplemented by density functional theory calculations. The…