The impact of stagnation on the microbial quality of constructed water systems after COVID-19 shutdowns.

In response to COVID-19 pandemic, governments all over the world limited the movement of people and mandated temporary closure of different institutions. While, these measures helped to reduce the spread of COVID-19, stagnant water can cause water quality deterioration. Stagnation is considered in context with the proliferation of pathogenic and facultatively pathogenic bacteria which pose potential health risks to humans.

Incommensurate magnetic ordering in CrB.

Incommensurate magnetism in CrBis studied in terms of a spin model based on density functional theory calculations. Heisenberg exchange interactions derived from the paramagnetic phase using the disordered local moment (DLM) theory show significant differences compared with those resulting from the treatment of the material as a ferromagnet; of these two methods, the DLM theory is found to give a significantly more realistic description. We calculate strongly ferromagnetic interactions between Cr planes but largely frustrated interactions within Cr planes.

Magnetic ground state of supported monatomic Fe chains from first principles.

A new computational scheme is presented based on a combination of the conjugate gradient and the Newton-Raphson method to self-consistently minimize the energy within local spin-density functional theory, thus to identify the ground state magnetic order of a finite cluster of atoms. The applicability of the newoptimization method is demonstrated for Fe chains deposited on different metallic substrates. The optimized magnetic ground states of the Fe chains on Rh(111) are analyzed in details and a good comparison is found with those obtained from an extended Heisenberg model containing first principles based interaction parameters.

Electronic and Magnetic Properties of Building Blocks of Mn and Fe Atomic Chains on Nb(110).

We present results for the electronic and magnetic structure of Mn and Fe clusters on Nb(110) surface, focusing on building blocks of atomic chains as possible realizations of topological superconductivity. The magnetic ground states of the atomic dimers and most of the monatomic chains are determined by the nearest-neighbor isotropic interaction. To gain physical insight, the dependence on the crystallographic direction as well as on the atomic coordination number is analyzed via an orbital decomposition of this isotropic interaction based on the spin-cluster expansion and the difference in the local density of states between ferromagnetic and antiferromagnetic configurations.

Spin-orbit coupling induced splitting of Yu-Shiba-Rusinov states in antiferromagnetic dimers.

Magnetic atoms coupled to the Cooper pairs of a superconductor induce Yu-Shiba-Rusinov states (in short Shiba states). In the presence of sufficiently strong spin-orbit coupling, the bands formed by hybridization of the Shiba states in ensembles of such atoms can support low-dimensional topological superconductivity with Majorana bound states localized on the ensembles' edges. Yet, the role of spin-orbit coupling for the hybridization of Shiba states in dimers of magnetic atoms, the building blocks for such systems, is largely unexplored.

Toward tailoring Majorana bound states in artificially constructed magnetic atom chains on elemental superconductors.

Realizing Majorana bound states (MBS) in condensed matter systems is a key challenge on the way toward topological quantum computing. As a promising platform, one-dimensional magnetic chains on conventional superconductors were theoretically predicted to host MBS at the chain ends. We demonstrate a novel approach to design of model-type atomic-scale systems for studying MBS using single-atom manipulation techniques.

Inducing skyrmions in ultrathin Fe films by hydrogen exposure.

Magnetic skyrmions are localized nanometer-sized spin configurations with particle-like properties, which are envisioned to be used as bits in next-generation information technology. An essential step toward future skyrmion-based applications is to engineer key magnetic parameters for developing and stabilizing individual magnetic skyrmions. Here we demonstrate the tuning of the non-collinear magnetic state of an Fe double layer on an Ir(111) substrate by loading the sample with atomic hydrogen.

A multiscale model of the effect of Ir thickness on the static and dynamic properties of Fe/Ir/Fe films.

The complex magnetic properties of Fe/Ir/Fe sandwiches are studied using a hierarchical multi-scale model. The approach uses first principles calculations and thermodynamic models to reveal the equilibrium spinwave, magnetization and dynamic demagnetisation properties. Finite temperature calculations show a complex spinwave dispersion and an initially counter-intuitive, increasing exchange stiffness with temperature (a key quantity for device applications) due to the effects of frustration at the interface, which then decreases due to magnon softening.

Role of temperature-dependent spin model parameters in ultra-fast magnetization dynamics.

In the spirit of multi-scale modelling magnetization dynamics at elevated temperature is often simulated in terms of a spin model where the model parameters are derived from first principles. While these parameters are mostly assumed temperature-independent and thermal properties arise from spin fluctuations only, other scenarios are also possible. Choosing bcc Fe as an example, we investigate the influence of different kinds of model assumptions on ultra-fast spin dynamics, where following a femtosecond laser pulse, a sample is demagnetized due to a sudden rise of the electron temperature.

Skyrmions with Attractive Interactions in an Ultrathin Magnetic Film.

We determined the parameters of a classical spin Hamiltonian describing an Fe monolayer on Pd(111) surface with a Pt_{1-x}Ir_{x} alloy overlayer from ab initio calculations. While the ground state of the system is ferromagnetic for x=0.00, it becomes a spin spiral state as Ir is intermixed into the overlayer.

Improved efficiency of heat generation in nonlinear dynamics of magnetic nanoparticles.

The deterministic Landau-Lifshitz-Gilbert equation has been used to investigate the nonlinear dynamics of magnetization and the specific loss power in magnetic nanoparticles with uniaxial anisotropy driven by a rotating magnetic field. We propose a new type of applied field, which is "simultaneously rotating and alternating," i.e.

Tensile strain-induced softening of iron at high temperature.

In weakly ferromagnetic materials, already small changes in the atomic configuration triggered by temperature or chemistry can alter the magnetic interactions responsible for the non-random atomic-spin orientation. Different magnetic states, in turn, can give rise to substantially different macroscopic properties. A classical example is iron, which exhibits a great variety of properties as one gradually removes the magnetic long-range order by raising the temperature towards its Curie point of  TC°= 1043 K.

Magnetism of Gadolinium: A First-Principles Perspective.

By calculating the spectral density of states in the ferromagnetic ground state and in the high temperature paramagnetic phase we provide the first concise study of finite temperature effects on the electronic structure of the bulk and the surface of gadolinium metal. The variation of calculated spectral properties of the Fermi surface and the density of states in the bulk and at the surface are in good agreement with recent photoemission experiments performed in both ferromagnetic and paramagnetic phases. In the paramagnetic state we find vanishing spin splitting of the conduction band, but finite local spin moments both in bulk and at the surface.

Magnetic correlations beyond the Heisenberg model in an Fe monolayer on Rh(0 0 1).

Motivated by a recent experimental observation of a complex magnetic structure (Takada et al 2013 J. Magn. Magn.

Magnetic anisotropy and chirality of frustrated Cr nanostructures on Au(1 1 1).

By using a fully relativistic embedded cluster Green's function technique we investigated the magnetic anisotropy properties of four different compact Cr trimers (equilateral triangles) and Cr mono-layers deposited on the Au(1 1 1) surface in both fcc and hcp stackings. For all trimers the magnetic ground state was found to be a frustrated 120° Néel configuration. Applying global spin rotations to the magnetic ground state, predictions of an appropriate second order spin Hamiltonian were reproduced with high accuracy by first principles calculations.

Langevin spin dynamics based on ab initio calculations: numerical schemes and applications.

A method is proposed to study the finite-temperature behaviour of small magnetic clusters based on solving the stochastic Landau-Lifshitz-Gilbert equations, where the effective magnetic field is calculated directly during the solution of the dynamical equations from first principles instead of relying on an effective spin Hamiltonian. Different numerical solvers are discussed in the case of a one-dimensional Heisenberg chain with nearest-neighbour interactions. We performed detailed investigations for a monatomic chain of ten Co atoms on top of a Au(0 0 1) surface.

Spin-correlations and magnetic structure in an Fe monolayer on 5d transition metal surfaces.

We present a detailed first principles study on the magnetic structure of an Fe monolayer on different surfaces of 5d transition metals. We use the spin-cluster expansion technique to obtain parameters of a spin model, and predict the possible magnetic ground state of the studied systems by employing the mean field approach and, in certain cases, by spin dynamics calculations. We point out that the number of shells considered for the isotropic exchange interactions plays a crucial role in the determination of the magnetic ground state.

Exchange bias driven by Dzyaloshinskii-Moriya interactions.

The exchange bias effect in a compensated IrMn3/Co(111) system is studied using multiscale modeling from ab initio to atomistic spin model calculations. We evaluate numerically the out-of-plane hysteresis loops of the bilayer for different thicknesses of the ferromagnetic layer. The results show the existence of a perpendicular exchange bias and an enhancement of the coercivity of the system.

Relativistic and thermal effects on the magnon spectrum of a ferromagnetic monolayer.

A spin model including magnetic anisotropy terms and Dzyaloshinsky-Moriya interactions is studied for the case of a ferromagnetic monolayer with C2v symmetry like Fe/W(110). Using the quasiclassical stochastic Landau-Lifshitz-Gilbert equations, the magnon spectrum of the system is derived using linear response theory. The Dzyaloshinsky-Moriya interaction leads to asymmetry in the spectrum, while the anisotropy terms induce a gap.

Interatomic exchange interactions for finite-temperature magnetism and nonequilibrium spin dynamics.

We derive ab inito exchange parameters for general noncollinear magnetic configurations, in terms of a multiple scattering formalism. We show that the general exchange formula has an anisotropiclike term even in the absence of spin-orbit coupling, and that this term is large, for instance, for collinear configuration in bcc Fe, whereas for fcc Ni it is quite small. We demonstrate that keeping this term leads to what one should consider a biquadratic effective spin Hamiltonian even in the case of collinear arrangement.

Effect of stacking faults on the magnetocrystalline anisotropy of hcp Co: a first-principles study.

In terms of the fully relativistic screened Korringa-Kohn-Rostoker method we investigate the effect of stacking faults on the magnetic properties of hexagonal close-packed (hcp) cobalt. In particular, we consider the formation energy and the effect on the magnetocrystalline anisotropy energy (MAE) of four different stacking faults in hcp cobalt-an intrinsic growth fault, an intrinsic deformation fault, an extrinsic fault and a twin-like fault. We find that the intrinsic growth fault has the lowest formation energy, in good agreement with previous first-principles calculations.

The effect of a Pt impurity layer on the magnetocrystalline anisotropy of hexagonal close-packed Co: a first-principles study.

On the basis of the fully relativistic screened Korringa-Kohn-Rostoker method we investigate the variation in the magnetocrystalline anisotropy energy (MAE) of hexagonal close-packed cobalt with the addition of platinum impurities. In particular, we perform calculations on a bulk cobalt system in which one of the atomic layers contains a fractional, substitutional platinum impurity. Our calculations show that at small concentrations of platinum the MAE is reduced, while at larger concentrations the MAE is enhanced.

Magnetic ordering in Fe/Co sandwiches on Cu(100).

We investigate magnetic correlations and local magnetic moments at finite temperatures of some Fe and Co multilayers on Cu(100) substrates, such as Co(m)Fe(n)Co(m)/Cu(100) and Fe(m)Co(n)Fe(m)/Cu(100). We use an ab initio mean-field theory of magnetic fluctuations for layered materials based on the first-principles local spin-density functional theory implemented through the screened Korringa-Kohn-Rostoker method. We find that the presence of Fe layers in the neighbourhood of a Co layer always leads to a reduction in the magnetic moment of the Co atoms, whereas that of the Fe atoms is enhanced.

Chiral asymmetry of the spin-wave spectra in ultrathin magnetic films.

We raise the possibility that the chiral degeneracy of the magnons in ultrathin films can be lifted due to the presence of Dzyaloshinskii-Moriya interactions. By using simple symmetry arguments, we discuss under which conditions such a chiral asymmetry occurs. We then perform relativistic first principles calculations for an Fe monolayer on W(110) and explicitly reveal the asymmetry of the spin-wave spectrum in the case of wave vectors parallel to the (001) direction.

Imaging spin-reorientation transitions in consecutive atomic Co layers on Ru(0001).

By means of spin-polarized low-energy electron microscopy, we show that the magnetic easy axis of one to three atomic-layer thick cobalt films on Ru(0001) changes its orientation twice during deposition: One-monolayer and three-monolayer thick films are magnetized in plane, while two-monolayer films are magnetized out of plane. The Curie temperatures of films thicker than one monolayer are well above room temperature. Fully relativistic calculations based on the screened Korringa-Kohn-Rostoker method demonstrate that only for two-monolayer cobalt films does the interplay between strain, surface, and interface effects lead to perpendicular magnetization.