arXiv subjects

Olle Eriksson

Publications and source records attributed to Olle Eriksson.

At least 145 records · Page 8Linked to original sources

arXiv2014

Fermi Condensation Near van Hove Singularities Within the Hubbard Model on the Triangular Lattice

The proximity of the Fermi surface to van Hove singularities drastically enhances interaction effects and leads to essentially new physics. In this work we address the formation of flat bands ("Fermi condensation") within the Hubbard model on the triangular lattice and provide a detailed analysis from an analytical and numerical perspective. To describe the effect we consider both weak-coupling and strong-coupling approaches, namely the renormalization group and dual fermion methods. It is shown that the band flattening is driven by correlations and is well pronounced even at sufficiently high temperatures, of the order of 0.1-0.2 of the hopping parameter. The effect can therefore be probed in experiments with ultracold fermions in optical lattices.

cond-mat.str-el↗

arXiv2014

Topological excitations in a Kagomé magnet

It is shown here that a Kagomé magnet, with Heisenberg and Dzyaloshinskii-Moriya interactions causes non trivial topological and chiral magnetic properties. Chirality---that is, left or right handedness---is a very important concept in a broad range of scientific areas, and particularly, in condensed matter physics. Inversion symmetry breaking relates chirality with skyrmions, that are protected field configurations with particle-like and topological properties. Here, the reported numerical simulations and theoretical considerations reveal that the magnetic excitations of the Kagomé magnet can both be of regular bulk magnon character, as well as, having a non-trivial topological nature. We also find that under special circumstances, skyrmions emerge as excitations, having stability even at room temperature. Chiral magnonic edge states of a Kagomé magnet offer, in addition, a promising way to create, control and manipulate skyrmions. This has potential for applications in spintronics, magnonics and skyrmionics, i.e., for information storage or as logic devices based on the transportation and control of these particles. Collisions between these particle-like excitations are found to be elastic in the skyrmion-skyrmion channel, albeit without mass-conservation for an individual skyrmion. Skyrmion-antiskyrmion collisions are found to be more complex, where annihilation and creation of these objects have a distinct non-local nature.

cond-mat.str-el↗

arXiv2013

Designing Fe Nanostructures at Graphene/h-BN Interfaces

Tailor-made magnetic nanostructures offer a variety of functionalities useful for technological applications. In this work, we explore the possibilities of realizing Fe nanostructures at the interfaces of 2D graphene and h-BN by ab initio density functional calculations. With the aid of ab initio Born-Oppenheimer molecular dynamics simulations and diffusion barriers calculated by nudged elastic band method, we find that (i) diffusion barriers of Fe on BN are much smaller than those on graphene, (ii) the Fe adatoms form clusters within a short time interval (~2.1 ps) and (iii) Fe clusters diffuse easily across the C-N interface but become immobile at the C-B interface. The calculated magnetic exchange coupling between Fe clusters at C-B interfaces varies non-monotonically as a function of the width of BN separating the graphene parts. One may envisage design of magnetic nanostructures at the C-B interface of 2D graphene/h-BN hybrids to realize interesting applications related to spintronics.

cond-mat.mtrl-sci↗

arXiv2013

Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide

We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the experimental value of 42 GPa, is obtained from theory at 0 K. Pressure-induced enhancements of elastic constants, elastic moduli, elastic wave velosities, and Debye temperature of the fluorite phase are observed. Phonon spectrums of both the ground state fluorite structure and high pressure cotunnite structure calculated by the supercell approach show that the cotunnite structure is dynamically unstable under ambient pressure. Based on the imaginary mode along the $Γ$$-$$X$ direction and soft phonon mode along the $Γ$$-$$Z$ direction, a transition path from cotunnite to fluorite has been identified. We calculate the lattice vibrational energy in the quasiharmonic approximation using both first-principles phonon density of state and the Debye model. Calculated temperature dependence of lattice parameter, entropy, and specific heat agree well with experimental observations in the low temperature domain. The difference of Gibbs free energy between the two phases of UO$_{2}$ has predicted a boundary in the pressure-temperature phase diagram. The solid-liquid boundary is approximated by an empirical equation using our calculated elastic constants.

cond-mat.str-el↗

arXiv2013

Thermally driven domain wall motion in Fe on W(1 1 0)

It has recently been shown that domain walls in ferromagnets can be moved in the presence of thermal gradients. In this work we study the motion of narrow domain walls in low-dimensional systems when subjected to thermal gradients. The system chosen is a monolayer of Fe on W(1 1 0) which is known to exhibit a large anisotropy while having a soft exchange, resulting in a very narrow domain wall. The study is performed by means of atomistic spin dynamics simulations coupled to first-principles calculations. By subjecting the systems to a thermal gradient we observe a temperature dependent movement of the domain wall as well as changes of the spatial magnetization profile of the system. The thermal gradient always makes the domain wall move towards the hotter region of the sample with a velocity proportional to the gradient. The material specific study is complemented by model simulations to discern the interplay between the thermal gradient, magnetic anisotropy and the exchange interaction, and shows that the larger DW velocities are found for materials with low magnetic anisotropy. The relatively slow DW motion of the Fe/W(1 1 0) system is hence primarily caused by its large magnetic anisotropy.

cond-mat.mtrl-sci↗

arXiv2013

Electronic structure and magnetic properties of Mn, Co, and Ni-substitution of Fe in Fe4N

The magnetic properties of Mn, Co and Ni substituted Fe4N are calculated from first principles theory. It is found that the generalized gradient approximation reproduces with good accuracy the magnetic moment and equilibrium volume for the parent Fe4N structure, with the atomic moment largest for the Fe atom furthest away from the N atom (Fe I site), approaching a value of 3 muB/atom, whereas the Fe atom closer to the N atom (Fe II site) has a moment closer to that of bcc Fe. Substitution of Fe for Mn, Co or Ni, shows an intricate behavior in which the Mn substitution clearly favors the Fe II site, Ni favors substitution on the Fe I site and Co shows no strong preference for either lattice site. Ni and Co substitution results in a ferromagnetic coupling to the Fe atoms, whereas Mn couples antiferromagnetically on the Fe II site and ferromagnetically on the Fe I site. For all types of doping, the total magnetic moment is enhanced compared with Fe4N only in the energetically very unfavorable case of Mn doping at the Fe I site.

cond-mat.mtrl-sci↗

arXiv2013

A first principles study of the stability and mobility of defects in titanium carbide

We have performed density functional calculations of the formation energies of substitutional transition metal (TM) defects, C vacancies, and C interstitial defects in TiC. In addition we have evaluated the migration energy barriers for C atoms in the presence of TM impurities. We find that the solubility of TM impurities taken from the 3d TM series is low and only Sc and V impurities can be dissolved into TiC at equilibrium. In addition, we find that the migration energy barriers of C in TiC are greatly affected by the presence of TM impurities: The migration barriers are generally lower in the presence of impurities compared to pure TiC and show a clear dependence on the atomic size of the TM impurities. We propose that the mobility of C in TiC will be the highest in the presence of TM impurities from the middle of the 3d TM series.

cond-mat.mtrl-sci↗

arXiv2013

Atomistic spin dynamics of low-dimensional magnets

We investigate the magnetic properties of a range of low-dimensional ferromagnets using a combination of first-principles calculations and atomistic spin dynamics simulations. This approach allows us to evaluate the ground state and finite temperature properties of experimentally well characterized systems such as Co/Cu(111), Co/Cu(001), Fe/Cu(001) and Fe/W(110), for different thicknesses of the magnetic layer. We compare our calculated spin wave spectra with experimental data available in the literature, and find a good quantitative agreement. We also predict magnon spectra for systems for which no experimental data exist at the moment, and estimate the role of temperature effects.

cond-mat.mtrl-sci↗

arXiv2013

Electronic entanglement in late transition metal oxides

Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with dynamical mean-field theory (LDA+DMFT). The impurity problem is solved through Exact Diagonalization (ED), which grants full access to the thermally mixed many-body ground state density operator. The quality of the electronic structure is affirmed through a direct comparison between the calculated electronic excitation spectrum and photoemission experiments. Our treatment allows for a quantitative investigation of the entanglement in the electronic structure. Two main sources of entanglement are explicitly resolved through the use of a fidelity based geometrical entanglement measure, and additional information is gained from a complementary entropic entanglement measure. We show that the interplay of crystal field effects and Coulomb interaction causes the entanglement in CoO to take a particularly intricate form.

cond-mat.str-el↗

arXiv2012

Accelerating the switching of logical units by anisotropy driven magnetization dynamics

In this work the magnetization dynamics of clusters supported on non-magnetic substrates is shown to exhibit an unprecedented complex response when subjected to external magnetic fields. The field-driven magnetization reversal of small Co clusters deposited on a Cu(111) surface has been studied by means of first-principles calculations and atomistic spin dynamics simulations. For applied fields ranging from 1 Tesla to 10 Tesla, we observe a coherent magnetization reversal with switching times in the range of several tenths of picoseconds to several nanoseconds, depending on the field strength. We find a non-monotonous dependence of the switching times with respect to the strength of the applied field, which we prove to have its origin in the complex magnetic anisotropy landscape of these low dimensional systems. This effect is shown to be stable for temperatures around 10 K, and is possible to realize over a range of exchange interactions and anisotropy landscapes. Possible experimental routes to achieve this unique switching behaviour are discussed.

cond-mat.mtrl-sci↗

arXiv2012

A microscopic model for ultrafast remagnetization dynamics

In this letter, we provide a microscopic model for the ultrafast remagnetization of atomic moments already quenched above Stoner-Curie temperature by a strong laser fluence. Combining first principles density functional theory, atomistic spin dynamics utilizing the Landau-Lifshitz-Gilbert equation and a three temperature model, we show the temporal evolution of atomic moments as well as the macroscopic magnetization of bcc Fe and hcp Co covering a broad time scale, ranging from femtoseconds to picoseconds. Our simulations show a variety of complex temporal behavior of the magnetic properties resulting from an interplay between electron, spin and lattice subsystems, which causes an intricate time evolution of the atomic moment, where longitudinal and transversal fluctuations result in a macro spin moment that evolves non-monotonically.

cond-mat.mtrl-sci↗

arXiv2012

Manipulation and detection of spin state of Iron-Porphyrin by dedicated chemisorption on magnetic substrates

One of the key factors behind the rapid evolution of molecular spintronics is the efficient realization of spin manipulation of organic molecules with a magnetic center. The spin state of such molecules may depend crucially on the interaction with the substrate on which they are adsorbed. In this letter, we demonstrate, using ab initio density functional calculations, that the stabilization of a high spin state of an iron porphyrin (FeP) molecule can be achieved via a dedicated chemisorption on magnetic substrates of different species and orientations. It is shown that the strong covalent interaction with the substrate increases Fe-N bond lengths in FeP and hence a switching to a high spin state (S=2) from a low spin state (S=1) is achieved. A ferromagnetic exchange interaction is established through a direct exchange between Fe and substrate magnetic atoms as well as through an indirect exchange via the N atoms in FeP. The mechanism of exchange interaction is further analyzed by considering structural models constructed from ab initio calculations. Finally, we illustrate the possibility of detecting a change in the molecular spin state by x-ray magnetic circular dichroism, Raman spectroscopy and spin-polarized scanning tunneling microscopy.

cond-mat.mtrl-sci↗

arXiv2012

Functionalization of edge reconstructed graphene nanoribbons by H and Fe: A density functional study

In this paper, we have studied functionalization of 5-7 edge-reconstructed graphene nanoribbons by ab initio density functional calculations. Our studies show that hydrogenation at the reconstructed edges is favorable in contrast to the case of unreconstructed 6-6 zigzag edges, in agreement with previous theoretical results. Thermodynamical calculations reveal the relative stability of single and dihydrogenated edges under different temperatures and chemical potential of hydrogen gas. From phonon calculations, we find that the lowest optical phonon modes are hardened due to 5-7 edge reconstruction compared to the 6-6 unreconstructed hydrogenated edges. Finally, edge functionalization by Fe atoms reveals a dimerized Fe chain structure along the edges. The magnetic exchange coupling across the edges varies between ferromagnetic and antiferromagnetic ones with the variation of the width of the nanoribbons.

cond-mat.mes-hall↗

arXiv2012

Graphene as a reversible spin manipulator of molecular magnets

One of the primary objectives in molecular nano-spintronics is to manipulate the spin states of organic molecules with a d-electron center, by suitable external means. In this letter, we demonstrate by first principles density functional calculations, as well as second order perturbation thoery, that a strain induced change of the spin state, from S=1 $\to$ S=2, takes place for an iron porphyrin (FeP) molecule deposited at a divacancy site in a graphene lattice. The process is reversible in a sense that the application of tensile or compressive strains in the graphene lattice can stabilize FeP in different spin states, each with a unique saturation moment and easy axis orientation. The effect is brought about by a change in Fe-N bond length in FeP, which influences the molecular level diagram as well as the interaction between the C atoms of the graphene layer and the molecular orbitals of FeP.

cond-mat.mtrl-sci↗

arXiv2012

Correlated electronic structure and chemical bonding of Ce pnictides and gamma-Ce

We present calculated spectral properties and lattice parameters for cerium pnictides (CeN, CeP, CeAs, CeSb, CeBi) and gamma-Ce, within the LDA/GGA+DMFT (local density approximation/generalized gradient approximation + dynamical mean field theory) approach. The effective impurity model arising in the DMFT is solved by using the spin-polarized T-matrix fluctuation-exchange (SPTF) solver for CeN compound, and the Hubbard I (HI) solver for CeP, CeAs, CeSb, and CeBi. For all the addressed compounds the calculated spectral properties are in reasonable agreement with measured photoelectron spectra at high binding energies. At low binding energies the HI approximation does not manage to capture the Kondo-like peak observed for several of the Ce-pnictides. Nevertheless, the calculated lattice constants are in a good agreement with available experimental data, showing that the such a peak does not play a major role on the bonding properties. Furthermore, the HI calculations are compared to a simpler treatment of the Ce 4f electron as core-like in LDA/GGA for CeP, CeAs, CeSb, and CeBi, and the two approaches are found to give similar results.

cond-mat.str-el↗

arXiv2012

Ferrimagnetism, Antiferromagnetism and Magnetic Frustration in La$_{2-x}$Sr$_{x}$CuRuO$_{6}$ (0 <= x <= 1)

We studied structural and magnetic properties of a series of insulating double perovskite compounds, La$_{2-x}$Sr$_{x}$CuRuO$_{6}$ (0 $\le$ x $\le$ 1), representing doping via \textit{A}-site substitution. The end members La$_{2}$CuRuO$_{6}$ and LaSrCuRuO$_{6}$ form in monoclinic structure while the intermediate Sr doped compounds stabilise in triclinic structure. The Cu and Ru ions sit on alternate B-sites of the perovskite lattice with $\sim$15% anti-site defects in the undoped sample while the Sr doped samples show a tendency to higher ordering at B-sites. The undoped (x = 0) compound shows a ferrimagnetic-like behaviour at low temperatures. In surprising contrast to the usual expectation of an enhancement of ferromagnetic interaction on doping, an antiferromagnetic-like ground state is realized for all doped samples (x $>$ 0). Heat capacity measurements indicate the absence of any long range magnetic order in any of these compounds. The magnetic relaxation and memory effects observed in all compounds suggest glassy dynamical properties associated with magnetic disorder and frustration. We show that the observed magnetic properties are dominated by the competition between the nearest neighbour Ru -- O -- Cu 180$^\circ$ superexchange interaction and the next nearest neighbour Ru -- O -- O -- Ru 90$^\circ$ superexchange interaction as well as by the formation of anti-site defects with interchanged Cu and Ru positions. Our calculated exchange interaction parameters from first principles calculations for $x$ = 0 and $x$ = 1 support this interpretation.

cond-mat.str-el↗

arXiv2012

On the large magnetic anisotropy of Fe_{2}P

We present an investigation on the large magnetic anisotropy of Fe_{2}P, based on {\it Ab Initio} density-functional theory calculations, with a full potential linear muffin-tin orbital (FP-LMTO) basis. We obtain an uniaxial magnetic anisotropy energy (MAE) of 664 μeV/f.u., which is in decent agreement with experimental observations. Based on a band structure analysis the microscopical origin of the large magnetic anisotropy is explained. We also show that by straining the crystal structure, the MAE can be enhanced further.

cond-mat.mtrl-sci↗

arXiv2011

Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory

The anisotropy of the electronic structure of ternary nanolaminate V2GeC is investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured polarization-dependent emission spectra of V L2,3, C K, Ge M1 and Ge M2,3 in V2GeC are compared to those from monocarbide VC and pure Ge. The experimental emission spectra are interpreted with calculated spectra using ab initio density-functional theory including dipole transition matrix elements. Different types of covalent chemical bond regions are revealed; V 3d - C 2p bonding at -3.8 eV, Ge 4p - C 2p bonding at -6 eV and Ge 4p - C 2s interaction mediated via the V 3d orbitals at -11 eV below the Fermi level. We find that the anisotropic effects are high for the 4p valence states and the shallow 3d core levels of Ge, while relatively small anisotropy is detected for the V 3d states. The macroscopic properties of the V2GeC nanolaminate result from the chemical bonds with the anisotropic pattern as shown in this work.

cond-mat.mtrl-sci↗