arXiv subjects

K. D. Belashchenko

Publications and source records attributed to K. D. Belashchenko.

At least 55 records · Page 3Linked to original sources

arXiv2012

Coherent Potential Approximation as a Voltage Probe

Coherent potential approximation (CPA) has widely been used for studying residual resistivity of bulk alloys and electrical conductivity in inhomogeneous systems with structural disorder. Here we revisit the single-site CPA within the Landauer-Büttiker approach applied to the electronic transport in layered structures and show that this method can be interpreted in terms of the Büttiker's voltage-probe model that has been developed for treating phase breaking scattering in mesoscopic systems. We demonstrate that the on-site vertex function which appears within the single-site CPA formalism plays a role of the local chemical potential within the voltage-probe approach. This interpretation allows the determination of the chemical potential profile across a disordered conductor which is useful for analyzing results of transport calculations within the CPA. We illustrate this method by providing several examples. In particular, for layered systems with translational periodicity in the plane of the layers we introduce the local resistivity and calculate the interface resistance between disordered layers.

cond-mat.mes-hall↗

arXiv2010

First-principles study of phase stability of Gd-doped EuO and EuS

Phase diagrams of isoelectronic Eu$_{1-x}$Gd$_x$O and Eu$_{1-x}$Gd$_{x}$S quasi-binary alloy systems are constructed using first-principles calculations combined with the standard cluster expansion approach and Monte-Carlo simulations. The oxide system has a wide miscibility gap on the Gd-rich side but forms ordered compounds on the Eu-rich side, exhibiting a deep asymmetric convex hull in the formation enthalpy diagram. The sulfide system has no stable compounds. The large difference in the formation enthalpies of the oxide and sulfide compounds is due to the contribution of local lattice relaxation, which is sensitive to the anion size. The solubility of Gd in both EuO and EuS is in the range of 10-20% at room temperature and quickly increases at higher temperatures, indicating that highly doped disordered solid solutions can be produced without the precipitation of secondary phases. We also predict that rocksalt GdO can be stabilized under appropriate experimental conditions.

cond-mat.mtrl-sci↗

arXiv2010

Consistent model of magnetism in ferropnictides

The discovery of superconductivity in LaFeAsO introduced the ferropnictides as a major new class of superconducting compounds with critical temperatures second only to cuprates. The presence of magnetic iron makes ferropnictides radically different from cuprates. Antiferromagnetism of the parent compounds strongly suggests that superconductivity and magnetism are closely related. However, the character of magnetic interactions and spin fluctuations in ferropnictides, in spite of vigorous efforts, has until now resisted understanding within any conventional model of magnetism. Here we show that the most puzzling features can be naturally reconciled within a rather simple effective spin model with biquadratic interactions, which is consistent with electronic structure calculations. By going beyond the Heisenberg model, this description explains numerous experimentally observed properties, including the peculiarities of the spin wave spectrum, thin domain walls, crossover from first to second order phase transition under doping in some compounds, and offers new insight in the occurrence of the nematic phase above the antiferromagnetic phase transition.

cond-mat.supr-con↗

arXiv2010

Equilibrium magnetization at the boundary of a magnetoelectric antiferromagnet

Symmetry arguments are used to show that a boundary of a magnetoelectric antiferromagnet has an equilibrium magnetization. This magnetization is coupled to the bulk antiferromagnetic order parameter and can be switched along with it by a combination of E and B fields. As a result, the antiferromagnetic domain state of a magnetoelectric can be used as a non-volatile switchable state variable in nanoelectronic device applications. Mechanisms affecting the boundary magnetization and its temperature dependence are classified. The boundary magnetization can be especially large if the boundary breaks the equivalence of the antiferromagnetic sublattices.

cond-mat.mtrl-sci↗

arXiv2010

Robust isothermal electric switching of interface magnetization: A route to voltage-controlled spintronics

Roughness-insensitive and electrically controllable magnetization at the (0001) surface of antiferromagnetic chromia is observed using magnetometry and spin-resolved photoemission measurements and explained by the interplay of surface termination and magnetic ordering. Further, this surface in placed in proximity with a ferromagnetic Co/Pd multilayer film. Exchange coupling across the interface between chromia and Co/Pd induces an electrically controllable exchange bias in the Co/Pd film, which enables a reversible isothermal (at room temperature) shift of the global magnetic hysteresis loop of the Co/Pd film along the magnetic field axis between negative and positive values. These results reveal the potential of magnetoelectric chromia for spintronic applications requiring non-volatile electric control of magnetization.

cond-mat.mtrl-sci↗

arXiv2009

First-principles analysis of spin-disorder resistivity of Fe and Ni

Spin-disorder resistivity of Fe and Ni and its temperature dependence are analyzed using noncollinear density functional calculations within the supercell method. Different models of thermal spin disorder are considered, including the mean-field approximation and the nearest-neighbor Heisenberg model. Spin-disorder resistivity is found to depend weakly on magnetic short-range order. If the local moments are kept frozen at their zero-temperature values, very good agreement with experiment is obtained for Fe, but for Ni the resistivity at elevated temperatures is significantly overestimated. Agreement with experiment for Fe is improved if the local moments are iterated to self-consistency. The overestimation of the resistivity for paramagnetic Ni is attributed to the reduction of the local moments down to 0.35 Bohr magnetons. Overall, the results suggest that low-energy spin fluctuations in Fe and Ni are better viewed as classical rotations of local moments rather than quantized spin fluctuations that would require an (S+1)/S correction.

cond-mat.mtrl-sci↗

arXiv2008

Role of covalent Fe-As bonding in the magnetic moment formation and exchange mechanisms in iron-pnictide superconductors

The electronic origin of the huge magnetostructural effect in layered Fe-As compounds is elucidated using LiFeAs as a prototype. The crucial feature of these materials is the strong covalent bonding between Fe and As, which tends to suppress the exchange splitting. The bonding-antibonding splitting is very sensitive to the distance between Fe and As nuclei. We argue that the fragile interplay between bonding and magnetism is universal for this family of compounds. The exchange interaction is analyzed in real space, along with its correlation with covalency and doping. The range of interaction and itinerancy increase as the Fe-As distance is decreased. Superexchange makes a large antiferromagnetic contribution to the nearest-neighbor coupling, which develops large anisotropy when the local moment is not too small. This anisotropy is very sensitive to doping.

cond-mat.mtrl-sci↗

arXiv2008

Thermodynamics of itinerant magnets in a classical spin fluctuation model

Thermodynamics of itinerant magnets is studied using a classical model with one parameter characterizing the degree of itinerancy. Monte Carlo simulations for bcc and fcc lattices are compared with the mean-field approximation and with the Onsager cavity field approximation extended to itinerant systems. The qualitative features of thermodynamics are similar to the known results of the functional integral method. It is found that magnetic short-range order is weak and almost independent on the degree of itinerancy, and the mean-field approximation describes the thermodynamics reasonably well. Ambiguity of the phase space measure for classical models is emphasized. The Onsager cavity field method is extended to itinerant systems, which involves the renormalization of both the Weiss field and the on-site exchange interaction. The predictions of this approximation are in excellent agreement with Monte Carlo results.

cond-mat.stat-mech↗

arXiv2008

Magnetism of chromia

The electronic structure and magnetism of chromia (corundum-type Cr2O3) are studied using full-potential first-principles calculations. The electronic correlations are included within the LSDA+U method. The energies of different magnetic configurations are very well fitted by the Heisenberg Hamiltonian with strong exchange interaction with two nearest neighbors and additional weak interaction up to the fifth neighbor shell. These energies are insensitive to the position of the oxygen states, indicating that magnetism in Cr2O3 is dominated by direct exchange. The Neel temperature is calculated using the pair-cluster approximation for localized quantum spins of magnitude 3/2. Very good agreement with experiment is found for all properties including the equilibrium volume, spectral density, local magnetic moment, band gap, and the Neel temperature for the values of U and J that are close to those obtained within the constrained occupation method. The band gap is of the Mott-Hubbard type.

cond-mat.mtrl-sci↗

arXiv2006

Calculations of spin-disorder resistivity from first principles

Spin-disorder resistivity of Fe and Ni is studied using the noncollinear density functional theory. The Landauer conductance is averaged over random disorder configurations and fitted to Ohm's law. The distribution function is approximated by the mean-field theory. The dependence of spin-disorder resistivity on magnetization in Fe is found to be in excellent agreement with the results for the isotropic s-d model. In the fully disordered state, spin-disorder resistivity for Fe is close to experiment, while for fcc Ni it exceeds the experimental value by a factor of 2.3. This result indicates strong magnetic short-range order in Ni at the Curie temperature.

cond-mat.mtrl-sci↗

arXiv2005

Interface effects in spin-dependent tunneling

In the past few years the phenomenon of spin dependent tunneling (SDT) in magnetic tunnel junctions (MTJs) has aroused enormous interest and has developed into a vigorous field of research. The large tunneling magnetoresistance (TMR) observed in MTJs garnered much attention due to possible application in random access memories and magnetic field sensors. This led to a number of fundamental questions regarding the phenomenon of SDT. One such question is the role of interfaces in MTJs and their effect on the spin polarization of the tunneling current and TMR. In this paper we consider different models which suggest that the spin polarization is primarily determined by the electronic and atomic structure of the ferromagnet/insulator interfaces rather than by their bulk properties. First, we consider a simple tight-binding model which demonstrates that the existence of interface states and their contribution to the tunneling current depend on the degree of hybridization between the orbitals on metal and insulator atoms. The decisive role of the interfaces is further supported by studies of spin-dependent tunneling within realistic first-principles models of Co/vacuum/Al, Co/Al2O3/Co, Fe/MgO/Fe, and Co/SrTiO3/Co MTJs. We find that variations in the atomic potentials and bonding strength near the interfaces have a profound effect resulting in the formation of interface resonant states, which dramatically affect the spin polarization and TMR. The strong sensitivity of the tunneling spin polarization and TMR to the interface atomic and electronic structure dramatically expands the possibilities for engineering optimal MTJ properties for device applications.

cond-mat.mtrl-sci↗

arXiv2005

Effect of interface states on spin-dependent tunneling in Fe/MgO/Fe tunnel junctions

The electronic structure and spin-dependent tunneling in epitaxial Fe/MgO/Fe(001) tunnel junctions are studied using first-principles calculations. For small MgO barrier thickness the minority-spin resonant bands at the two interfaces make a significant contribution to the tunneling conductance for the antiparallel magnetization, whereas these bands are, in practice, mismatched by disorder and/or small applied bias for the parallel magnetization. This explains the experimentally observed decrease in tunneling magnetoresistance (TMR) for thin MgO barriers. We predict that a monolayer of Ag epitaxially deposited at the interface between Fe and MgO suppresses tunneling through the interface band and may thus be used to enhance the TMR for thin barriers.

cond-mat.mtrl-sci↗

arXiv2004

Self-consistent local GW method: Application to 3d and 4d metals

Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The results are compared with traditional local density approach and with experimental XPS and BIS spectra. Our results indicate that this technique can be used as a practical starting point for more sophisticated many-body studies of realistic electronic structures.

cond-mat.str-el↗

arXiv2003

Effect of interface bonding on spin-dependent tunneling from the oxidized Co surface

We demonstrate that the factorization of the tunneling transmission into the product of two surface transmission functions and a vacuum decay factor allows one to generalize Julliere's formula and explain the meaning of the ``tunneling density of states'' in some limiting cases. Using this factorization we calculate spin-dependent tunneling from clean and oxidized fcc Co surfaces through vacuum into Al using the principal-layer Green's function approach. We demonstrate that a monolayer of oxygen on the Co (111) surface creates a spin-filter effect due to the Co-O bonding which produces an additional tunneling barrier in the minority-spin channel. This changes the minority-spin dominated conductance for the clean Co surface into a majority spin dominated conductance for the oxidized Co surface.

cond-mat↗

arXiv2003

Anisotropy of exchange stiffness and its effect on the properties of magnets

Using the spin-spiral formulation of the tight-binding linear muffin-tin orbital method, the principal components of the exchange stiffness tensor are calculated for typical hard magnets including tetragonal CoPt-type and hexagonal YCo5 alloys. The exchange stiffness is strongly anisotropic in all studied alloys. This anisotropy makes the domain wall surface tension anisotropic. Competition between this anisotropic surface tension and magnetostatic energy controls the formation and dynamics of nanoscale domain structures in hard magnets. Anisotropic domain wall bending is described in detail from the general point of view and with application to cellular Sm-Co magnets. It is shown that the repulsive cell-boundary pinning mechanism in these magnets is feasible only due to the anisotropic exchange stiffness if suitably oriented initial pinning centers are available. In polytwinned CoPt-type magnets the exchange stiffness anisotropy controls the orientation of macrodomain wall segments. These segments may reorient both statically during microstructural coarsening and dynamically during the macrodomain wall splitting in external field. Reorientation of segments may facilitate their pinning at antiphase boundaries.

cond-mat.mtrl-sci↗

arXiv2002

Atomistic, microstructural and micromagnetic aspects of the multiscale modelling of hysteretic phenomena

We formulated a technique which combines the first-principles, micromagnetic and microstructural calculations and allows us to study the nature of hysteretic phenomena in hard magnets. Two distinct sources of coercivity in polytwinned CoPt type magnets, domain wall pinning at antiphase boundaries and splitting at twin boundaries, are illustrated for a realistic microstructure. Methodology of multiscale modelling of hysteretic phenomena in nanoscale magnets is discussed.

cond-mat.mtrl-sci↗

arXiv2002

Multiscale nature of hysteretic phenomena: Application to CoPt-type magnets

We suggest a workable approach for the description of multiscale magnetization reversal phenomena in nanoscale magnets and apply it to CoPt-type alloys. We show that their hysteretic properties are governed by two effects originating at different length scales: a peculiar splitting of domain walls and their strong pinning at antiphase boundaries. We emphasize that such multiscale nature of hysteretic phenomena is a generic feature of nanoscale magnetic materials.

cond-mat.mtrl-sci↗

arXiv2001

Master equation approach to configurational kinetics of non-equilibrium alloys and its application to studies of L1_0 type orderings

We review a series of works where the fundamental master equation is used to develop a microscopical description of evolution of non-equilibrium atomic distributions in alloys. We describe exact equations for temporal evolution of local concentrations and their correlators as well as approximate methods to treat these equations, such as the kinetic mean-field and the kinetic cluster methods. We also describe an application of these methods to studies of kinetics of L1_0 type orderings in FCC alloys which reveal a number of peculiar microstructural effects, many of them agreeing well with experimental observations.

cond-mat.mtrl-sci↗