arXiv subjects

O. Eriksson

Publications and source records attributed to O. Eriksson.

At least 73 records · Page 4Linked to original sources

arXiv2011

Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first principle theory

The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K and Si L x-ray emission spectra are discussed with ab initio calculations based on density-functional theory including core-to-valence dipole matrix elements. The detailed investigations of the Ti-C and Ti-Si chemical bonds provide increased understanding of the physical properties of these nanolaminates. A strongly modified spectral shape is detected for the buried Si monolayers due to Si 3p hybridization with the Ti 3d orbitals. As a result of relaxation of the crystal structure and the charge-transfer from Ti (and Si) to C, the strength of the Ti-C covalent bond is increased. The differences between the electronic and crystal structures of Ti4SiC3 and Ti3SiC2 are discussed in relation to the number of Si layers per Ti layer in the two systems and the corresponding change of materials properties.

cond-mat.mtrl-sci↗

arXiv2011

Bonding mechanism in the nitrides Ti2AlN and TiN: an experimental and theoretical investigation

The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra using ab initio density-functional theory including dipole transition matrix elements. Three different types of bond regions are identified; a relatively weak Ti 3d - Al 3p bonding between -1 and -2 eV below the Fermi level, and Ti 3d - N 2p and Ti 3d - N 2s bonding which are deeper in energy observed at -4.8 eV and -15 eV below the Fermi level, respectively. A strongly modified spectral shape of 3s states of Al L2,3 emission from Ti2AlN in comparison to pure Al metal is found, which reflects the Ti 3d - Al 3p hybridization observed in the Al L1 emission. The differences between the electronic and crystal structures of Ti2AlN and TiN are discussed in relation to the intercalated Al layers of the former compound and the change of the materials properties in comparison to the isostructural carbides.

cond-mat.mtrl-sci↗

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↗

arXiv2011

Tuning of dielectric properties and magnetism of SrTiO3 by site-specific doping of Mn

Combining experiments with first principles calculations, we show that site-specific doping of Mn into SrTiO3 has a decisive influence on the dielectric properties of these doped systems. We find that phonon contributions to the dielectric constant invariably decrease sharply on doping at any site. However, a sizable, random dipolar contribution only for Mn at the Sr site arises from a strong off-centric displacement of Mn in spite of Mn being in a non-d0 state; this leads to a large dielectric constant at higher temperatures and gives rise to a relaxor ferroelectric behavior at lower temperatures. We also investigate magnetic properties in detail and critically reevaluate the possibility of a true multi-glass state in such systems.

cond-mat.mtrl-sci↗

arXiv2011

Possible high-temperature superconductors predicted from electronic structure and data-filtering algorithms

We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic structure, crystal geometry and chemical bonding of cuprate high temperature superconductors, with the calculated over sixty thousand electronic structures. Based on compelling similarities of the electronic structures in the normal state and a data-filtering technique, we propose that high temperature superconductivity is possible for electron- or hole-doping in a much larger group of materials than previously considered. The indentified materials are composed of over one hundred layered compounds, most which hitherto are untested with respect to their super conducting properties. Of particular interest are the following materials; Ca$_2$(CuBr$_2$O$_2$), K$_2$CoF$_4$, Sr$_2$(MoO$_4$) and Sr$_4$V$_3$O$_{10}$, which are discussed in detail.

cond-mat.mtrl-sci↗

arXiv2011

Disorder induced metallicity in amorphous graphene

We predict a transition to metallicity when a sufficient amount of disorder is induced in graphene. Calculations were performed by means of a first principles stochastic quench method. The resulting amorphous graphene can be seen as nanopatches of graphene that are connected by a network of disordered small and large carbon rings. The buckling is minimal and we believe that it is a result of averaging of counteracting random in-plane stress forces. The linear response conductance is obtained by a model theory as function of lattice distortions. Such metallic behaviour is a much desired property for functionalisation of graphene to realize a transparent conductor, e.g. suitable for touch-screen devices.

cond-mat.mtrl-sci↗

arXiv2010

From collinear to vortex magnetic structures in Mn corrals on Pt(111)

We study the magnetic properties of small Mn ring shaped clusters on a Pt(111) surface in the framework of density functional theory. We find that the Mn atoms possess large magnetic moments, of the order of 4uB/atom, and have dominating antiferromagnetic interatomic exchange interactions. A quantum confinement effect within the ring like clusters was found, indicating that even very small clusters can be seen as quantum corrals. The antiferromagnetic exchange couplings lead to collinear magnetic arrangements in simple corrals, as well as complex non-collinear ordering, as vortex-like structures, for the case of corrals with particular geometry where antiferromagnetism becomes frustrated.

cond-mat.mes-hall↗

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↗

arXiv2010

Simulation of hydrogenated graphene Field-Effect Transistors through a multiscale approach

In this work, we present a performance analysis of Field Effect Transistors based on recently fabricated 100% hydrogenated graphene (the so-called graphane) and theoretically predicted semi-hydrogenated graphene (i.e. graphone). The approach is based on accurate calculations of the energy bands by means of GW approximation, subsequently fitted with a three-nearest neighbor (3NN) sp3 tight-binding Hamiltonian, and finally used to compute ballistic transport in transistors based on functionalized graphene. Due to the large energy gap, the proposed devices have many of the advantages provided by one-dimensional graphene nanoribbon FETs, such as large Ion and Ion/Ioff ratios, reduced band-to-band tunneling, without the corresponding disadvantages in terms of prohibitive lithography and patterning requirements for circuit integration.

cond-mat.mes-hall↗

arXiv2010

Theory of spin-polarized scanning tunneling microscopy applied to local spins

We provide a theory for scanning tunneling microscopy and spectroscopy using a spin-polarized tip. It it shown that the tunneling conductance can be partitioned into three separate contributions, a background conductance which is independent of the local spin, a dynamical conductance which is proportional to the local spin moment, and a conductance which is proportional to the noise spectrum of the local spin interactions. The presented theory is applicable to setups with magnetic tip and substrate in non-collinear arrangement, as well as for non-magnetic situations. The partitioning of the tunneling current suggests a possibility to extract the total spin moment of the local spin from the dynamical conductance. The dynamical conductance suggests a possibility to generate very high frequency spin-dependent ac currents and/or voltages. We also propose a measurement of the dynamical conductance that can be used to determine the character of the effective exchange interaction between individual spins in clusters. The third contribution to the tunneling current is associated with the spin-spin correlations induced by the exchange interaction between the local spin moment and the tunneling electrons. We demonstrate how this term can be used in the analysis of spin excitations recorded in conductance measurements. Finally, we propose to use spin-polarized scanning tunneling microscopy for detailed studies of the spin excitation spectrum.

cond-mat.mes-hall↗

arXiv2010

A theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements

We propose a new class of materials, which can be viewed as graphene derivatives involving Group IA or Group VIIA elements, forming what we refer to as graphXene. We show that in several cases large band gaps can be found to open up, whereas in other cases a semimetallic behavior is found. Formation energies indicate that under ambient conditions, sp$^3$ and mixed sp$^2$/sp$^3$ systems will form. The results presented allow us to propose that by careful tuning of the relative concentration of the adsorbed atoms, it should be possible to tune the band gap of graphXene to take any value between 0 and 6.4 eV.

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

Correlated Electrons Step-by-Step: Itinerant-to-Localized Transition of Fe Impurities in Free-Electron Metal Hosts

High-resolution photoemission spectroscopy and realistic ab-initio calculations have been employed to analyze the onset and progression of d-sp hybridization in Fe impurities deposited on alkali metal films. The interplay between delocalization, mediated by the free-electron environment, and Coulomb interaction among d-electrons gives rise to complex electronic configurations. The multiplet structure of a single Fe atom evolves and gradually dissolves into a quasiparticle peak near the Fermi level with increasing the host electron density. The effective multi-orbital impurity problem within the exact diagonalization scheme describes the whole range of hybridizations.

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↗

arXiv2009

High pressure structural study of fluoro perovskite CsCdF3 upto 60 GPa: A combined experimental and theoretical study

The structural behaviour of CsCdF3 under pressure is investigated by means of theory and experiment. High-pressure powder x-ray diffraction experiments were performed up to a maximum pressure of 60 GPa using synchrotron radiation. The cubic $Pm\bar{3}m$ crystal symmetry persists throughout this pressure range. Theoretical calculations were carried out using the full-potential linear muffin-tin orbital method within the local density approximation and the generalized gradient approximation for exchange and correlation effects. The calculated ground state properties -- the equilibrium lattice constant, bulk modulus and elastic constants -- are in good agreement with experimental results. Under ambient conditions, CsCdF3 is an indirect gap insulator with the gap increasing under pressure.

cond-mat.mtrl-sci↗

arXiv2009

Density functional study of elastic and vibrational properties of the Heusler-type alloys Fe$_2$VAl and Fe$_2$VGa

The structural and elastic properties as well as phonon-dispersion relations of the Heusler-type alloys Fe$_2$VAl and Fe$_2$VGa are computed using density-functional and density-functional perturbation theory within the generalized-gradient approximation. The calculated equilibrium lattice constants agree well with the experimental values. The elastic constants of Fe$_2$VAl and Fe$_2$VGa are predicted for the first time. From the elastic constants the shear modulus, Young's modulus, Poisson's ratio, sound velocities and Debye temperatures are obtained. By analyzing the ratio between the bulk and shear modulii, we conclude that both Fe$_2$VAl and Fe$_2$VGa are brittle in nature. The computed phonon-dispersion relation shows that both compounds are dynamically stable in the L1$_2$ structure without any imaginary phonon frequencies. The isomer shifts of Fe in the two compounds are discussed in terms of the Fe s partial density of states, which reveal larger ionicity/less hybridization in Fe$_2$VGa than in Fe$_2$VAl. For the same reason the Cauchy pressure is negative in Fe$_2$VAl but positive in Fe$_2$VGa

cond-mat.mtrl-sci↗

arXiv2009

Dynamical stabilization of the bcc phase in lanthanum and thorium by phonon-phonon interaction

The recently developed self consistent {\it ab initio} lattice dynamical method (SCAILD) has been applied to the high temperature bcc phase of La and Th which are dynamically unstable at low temperatures. The bcc phase of these metals is found to be stabilized by phonon-phonon interactions. The calculated high temperature phonon frequencies for La are found to be in good agreement with the corresponding experimental data.

cond-mat.stat-mech↗

arXiv2009

Simulation of a spin-wave instability from atomistic spin dynamics

We study the spin dynamics of a Heisenberg model at finite temperature in the presence of an external field or a uniaxial anisotropy. For the case of the uniaxial anisotropy our simulations show that the macro moment picture breaks down. An effect which we refer to as a spin-wave instability (SWI) results in a non-dissipative Bloch-Bloembergen type relaxation of the macro moment where the size of the macro moment changes, and can even be made to disappear. This relaxation mechanism is studied in detail by means of atomistic spin dynamics simulations.

cond-mat.mtrl-sci↗