Martin Lueders

• Dr. rer. nat.
• Max Planck Institute for the Structure and Dynamics of Matter

We extend some of the well-established self-interaction correction (SIC) schemes of density-functional theory—the Perdew–Zunger SIC and the average-density SIC—to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic clusters in combination with the widely used local spin-density app...

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding paradigm for such packages is monolithic, i.e., regardless of how modular its internal structure may...

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, e...

Over the last years extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high-degree of precision. An appealing and challenging route towards engineering materials with tailored properties is to find ways to design or selectively manipulate materials, espec...

Within recent developments of Density Functional Theory, its numerical implementation and of the Superconducting Density Functional Theory is nowadays possible to predict the superconducting critical temperature, $T_c$, with sufficient accuracy to anticipate the experimental verification. In this paper we present an analytical derivation of the i...

With big-data driven materials research, the new paradigm of materials science, sharing and wide accessibility of data are becoming crucial aspects. Obviously, a prerequisite for data exchange and big-data analytics is standardization, which means using consistent and unique conventions for, e.g., units, zero base lines, and file formats. There are...

Using first-principles calculations, based on disordered local moment theory, combined with the self-interaction corrected local spin density approximation, we study magnetic interactions in GdX intermetallics for X = Cu, Zn, Ga, Cd, and Mg. Our predicted magnetic orders and ordering temperatures both at zero and other pressures agree well with exp...

Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which means using agreed conventions for, e.g., units, zero base lines, and file formats. There are two main strategies to achieve this goal. One accepts the heterogeneous natur...

This review tries to establish what is the current understanding of the rare-earth monopnictides and monochalcogenides from first principles. The rock salt structure is assumed for all the compounds in the calculations and wherever possible the electronic structure/properties of these compounds, as obtained from different ab initio methods, are com...

We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab initio electronic structure theory which includes disordered local moments and strong f-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase of...

We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab-initio electronic structure theory which includes disordered local moments and strong $f$-electron correlations. The theory correctly finds GdZn and GdCd to be simple ferromagnets and predicts a remarkably large increase...

The electronic structure of EuO under pressure is studied using the self-interaction corrected local spin density approximation. EuO, which at ambient conditions crystallizes in the NaCl (B1) structure, is predicted to undergo an isostructural insulator to metal transition at 48 GPa. This transition is associated with a change of valence from a div...

Using first-principles calculations we have studied the valence and structural transitions of the rare earth monotellurides RTe (R = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb) under pressure. The self-interaction corrected local spin-density approximation is used to establish the ground state valence configuration as a function of volum...

We use the self-interaction corrected local spin density approximation to investigate the oxidation of actinide dioxides under pressure. The methodology enables us to determine the ground state valency configuration of the actinide 5f electrons and to study the localization/delocalization transition that occurs under pressure. We argue that this de...

We prove a spontaneous magnetization of the oxygen-terminated ZnO (0001) surface by utilizing a multicode, SIESTA and KKR, first-principles approach, involving both LSDA+U and self-interaction corrections to treat electron correlation effects. Critical temperatures are estimated from Monte Carlo simulations, showing that at and above 300 K the surf...

We prove a spontaneous magnetization of the oxygen-terminated ZnO (0001) surface by utilizing a multi-code, SIESTA and KKR, first-principles approach, involving both LSDA+U and selfinteraction corrections (SIC) to treat electron correlation effects. Critical temperatures are estimated from Monte Carlo simulations, showing that at and above 300 K th...

We have studied the effect that applying self-interaction correction (SIC) to oxygen p orbitals has on the magnetic moment formation of three polar ZnO surfaces; all of them being oxygen terminated. For these investigations we have used a multi-code approach. This has allowed us, on the one hand, to relax the surface structure using the pseudopoten...

The correct treatment of the 4f electrons in lanthanides is a great challenge to any modern electronic structure theory. On the one hand, when considering the spatial extent of their atomic orbitals, the 4f electrons are confined to the region close to the nuclei, that is they are very core-like. On the other hand, with respect to their position in...

The structural phase transitions and the fundamental band gaps of MgxZn1 xO alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical approach (Korringa-Kohn-Rostoker method). Disordered alloys are treated within the coherent-potential approximation. The...

An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach, implemented within the Korringa-Kohn-Rostoker band structure method, which is based on multiple scattering theory...

The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical approach (Korringa-Kohn-Rostoker method). Disordered alloys are treated within the coherent potential approximation (...

We apply to transition metal monoxides the self-interaction corrected (SIC) local spin density approximation, implemented locally in the multiple scattering theory within the Korringa-Kohn-Rostoker (KKR) band structure method. The calculated electronic structure and in particular magnetic moments and energy gaps are discussed in reference to the ea...

We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation (SIC-LSDA). The self-interaction correction is implemented locally, within the KKR multiple-scattering method. Thermally...

The discovery of superconductivity in MgB2, with a rather high transition temperature, has triggered a large number of theoretical and experimental investigations on important issues such as, e.g., the role of gap anisotropy over the Fermi surface (multi-gap superconductivity). We report here the results obtained in this compound using the density...

The heavy rare earth elements crystallize into hexagonally close packed (h.c.p.) structures and share a common outer electronic configuration, differing only in the number of 4f electrons they have. These chemically inert 4f electrons set up localized magnetic moments, which are coupled via an indirect exchange interaction involving the conduction...

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A review is given of pressure induced valence transitions in f-electron systems calculated with the self-interaction corrected local spin density (SIC-LSD) approximation. These calculations show that the SIC-LSD is able to describe valence changes as a function of pressure or chemical composition. An important finding is the dual character of the f...

We report first principles calculations of the superconducting properties of fcc potassium under high pressure. Using a completely ab initio method we predict a superconducting phase transition at 18GPa . A maximum critical temperature of about 2K is observed around 23GPa , the pressure at which the crossover between the fcc phase and the KIII stru...

The discovery of superconductivity in MgB2 (Tc=39.5K), with the clear presence of two gaps, has renewed the interest not only in electron-phonon mediated superconductivity, but also on the problem of anisotropic superconductivity. Here we use the recently introduced density functional theory of the superconducting state, that allows calculations of...

Extreme pressure strongly affects the superconducting properties of "simple" elemental metals, such as Li, K, and Al. Pressure induces superconductivity in Li (as high as 17 K) while suppressing it in Al. We report first-principles investigations of the superconducting properties of dense Li, K, and Al based on a recently proposed, parameter-free,...

The nature of the weakly dispersive electronic band near the Fermi level observed in photoemission experiments on the diluted magnetic semiconductor GaMnAs is investigated theoretically. The combination of experimental features appears puzzling. We show that the formation of the band is closely related to the presence of the Mn interstitial impurit...

We present ab-initio predictions of superconducting properties of some elemental superconductors and of MgB2, based on the Super-Conducting Density Functional theory (SC-DFT). This formalism allows a description of superconducting properties at thermal equilibrium by means of three “densities”: the ordinary electron density, the superconducting ord...

A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities'': the ordinary electron density, the superconducting order parameter, and the diagonal of the nuclear N-body density matrix. The electron density and...

The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the transition temperature, for the gap at zero temperature, and for thermodynamic properties like the specific heat. W...

Solid MgB(2) has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first nontrivial application of a novel density-functional-type theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters, w...

We present a density functional scheme for calculating the frequency-dependent linear response of superconductors. The central result is a set of integral equations determining the linear response of the normal and anomalous densities to external perturbations. Analytic solutions of these integral equations are obtained for homogeneous systems with...

Solid MgB$_2$ has rather interesting and technologically important properties, such as a very high superconducting transition temperature. Focusing on this compound, we report the first non-trivial application of a novel density-functional-type theory for superconductors, recently proposed by the authors. Without invoking any adjustable parameters,...

We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction correction locally, within the KKR method. The multiple scattering aspect of this new SIC-LSD method allows for the description of crystal potentials which vary from site to...

The calculation of the ground-state and excited-state properties of materials is one of the main goals of condensed matter physics. While the most successful first-principles method, the density-functional theory (DFT), provides, in principle, the exact ground-state properties, the many-body method is the most suitable approach for studying excited...

Two recently proposed exchange-correlation functionals describing the superconducting phase of matter are reviewed and further explored: Whereas the first is a generalization of the local density approximation dealing with purely electronic correlations, the second is a functional derived from Kohn–Sham perturbation theory that includes electronic...

We calculated multiplet splittings for positively and negatively charged fullerene ions within the CAS SCF method, and extracted model parameters for the intramolecular Hamiltonian. The method treats correctly the symmetry of ground and excited states for partially occupied degenerate molecular orbitals. We compare our results to previous calculati...

We investigate the occurrence of Hund’s rule magnetism in C $_{60}^{n\pm}$ molecular ions, by computing the ground-state spin for all charge states n from -3 to +5. The two competing interactions, electron-vibration (e-v, including Jahn Teller, favoring low spin) and electron-electron (e-e, including Hund-rule exchange, favoring high spin), are acc...

Based on previously computed parameters for the electron-phonon couplings and the Coulomb exchange, we compute and classify the static Jahn-Teller distortions, i.e. the minima of the lowest adiabatic potential energy surface, of C60(n+), for all values of charge 1 <= n <= 9 and spin. We compute the intra-band electronic excitation energies in the d...

First-principles calculations are performed to investigate in detail the electronic structure of ultrathin Ag films deposited on V(001). Quantum-well states in the Ag films show the typical dispersion with film thickness, but their spectral densities differ significantly from those of model systems. Ab initio calculations for several systems (bulk,...

We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the 1huhighest occupied orbital of molecular C60. We obtain a multiplet-averaged Hubbard U ≈ 3 eV, and four Hund-rule-like intramolecular multiplet-splitting terms, each of the order of a few hundred millielectronvolts. According to these couplings,...

We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the h_u highest occupied orbital of molecular C60. We obtain a multiplet-averaged Hubbard U ~ 3 eV, and four Hund-rule-like intra-molecular multiplet-splitting terms, each of the order of few hundreds of meVs. According to these couplings, all C60^n+...

The theory of ab initio semi-relativistic angle-resolved photoemission calculations is formulated within the real-space multiple-scattering theory and the single-particle approximation. It has the flexibility and simplicity required for studying systems with layered structures and more general complex geometries. For layered structures the layer-re...

ISBN: 0-7354-00164. AIP Conference Proceedings. Vol 577 pp 177-182

We studied the persistence of magnetism in ultrathin nickel films on copper. Layer-dependent magnetic moments in Ni films on the (001), (110) and (111) surfaces of Cu have been calculated using the Korringa-Kohn-Rostoker Green's function method. The results show that, at temperature T = 0, a single nickel monolayer is ferromagnetic on Cu(001) and C...

A universal LDA-type density functional describing the electronic correlations in superconductors is developed from first principles. The functional is constructed from the exchange-correlation free-energy density, ${f}_{\mathrm{xc}}^{\mathrm{hom}}$, of a homogeneous electron gas exposed to an external translationally invariant pairing field. The q...

The atom in jellium model describes a single atom interacting with an infinite homogenous electron gas. It can be thought of as the simplest first principles model which includes all of the essential physics of the Anderson impurity model, namely one or more localized atomic-like states hybridized with a continuum of free electron band states. For...

Erscheinungsjahr auf der Haupttitels.: 1998. Würzburg, University, Diss., 1999.