Erratum: Equilibrium Magnetization at the Boundary of a Magnetoelectric Antiferromagnet

The Letter [1] should have acknowledged and cited the work by Andreev [2], which was inadvertently overlooked. This latter work introduced a phenomenological surface magnetization and concluded, by analyzing exchange invariants, that it may be finite for all antiferromagnets and that those with unbroken macroscopic time-reversal symmetry can exhibit surface magnetization domains. These arguments are highly relevant to Ref. [1], which I happily acknowledge. The work [1] treats the problem of (otherwise poorly defined) boundary magnetization as a special case of a general, microscopically definable probe functional, explicitly taking into account boundary roughness and allowing for relativistic interactions. It also spells out the implications for electrically controlled magnetism using magnetoelectric and multiferroic materials

Influence of strain and chemical substitution on the magnetic anisotropy of antiferromagnetic Cr\u3csub\u3e2\u3c/sub\u3eO\u3csub\u3e3\u3c/sub\u3e: An \u3ci\u3eab-initio\u3c/i\u3e study

The influence of the mechanical strain and chemical substitution on the magnetic anisotropy energy (MAE) of Cr2O3 is studied using first-principles calculations. Dzyaloshinskii-Moriya interaction contributes substantially to MAE by inducing spin canting when the antiferromagnetic order parameter is not aligned with the hexagonal axis. Nearly cubic crystal field results in a very small MAE in pure Cr2O3 at zero strain, which is incorrectly predicted to be negative (in-plane) on account of spin canting. The MAE is strongly modified by epitaxial strain, which tunes the crystal-field splitting of the t2g triplet. The contribution from magnetic dipolar interaction is very small at any strain. The effects of cation (Al, Ti, V, Co, Fe, Nb, Zr, Mo) and anion (B) substitutions on MAE are examined. Al increases MAE thanks to the local lattice deformation. In contrast, the electronic configuration of V and Nb strongly promotes easy-plane anisotropy, while other transition-metal dopants have only a moderate effect on MAE. Substitution of oxygen by boron, which has been reported to increase the Néel temperature, has a weak effect on MAE, whose sign depends on the charge state of B. The electric field applied along the (0001) axis has a weak second-order effect on the MAE

Spin-fluctuation mechanism of anomalous temperature dependence of magnetocrystalline anisotropy in itinerant magnets

The origins of the anomalous temperature dependence of magnetocrystalline anisotropy in (Fe$_{1-x}$Co$_{x}$)$_{2}$B alloys are elucidated using first-principles calculations within the disordered local moment model. Excellent agreement with experimental data is obtained. The anomalies are associated with the changes in band occupations due to Stoner-like band shifts and with the selective suppression of spin-orbit "hot spots" by thermal spin fluctuations. Under certain conditions, the anisotropy can increase, rather than decrease, with decreasing magnetization due to these peculiar electronic mechanisms, which contrast starkly with those assumed in existing models.Comment: 9 pages, 10 figures (including supplemental material

Theory of Spin Loss at Metallic Interfaces

Interfacial spin-flip scattering plays an important role in magnetoelectronic devices. Spin loss at metallic interfaces is usually quantified by matching the magnetoresistance data for multilayers to the Valet-Fert model, while treating each interface as a fictitious bulk layer whose thickness is δ times the spin-diffusion length. By employing the properly generalized circuit theory and the scattering matrix approaches, we derive the relation of the parameter δ to the spin-flip transmission and reflection probabilities at an individual interface. It is found that δ is proportional to the square root of the probability of spin-flip scattering. We calculate the spin-flip scattering probabilities for flat and rough Cu/Pd interfaces using the Landauer-Büttiker method based on the first-principles electronic structure and find δ to be in reasonable agreement with experiment

Anisotropy of conducting \u3ci\u3ep\u3c/i\u3e states and \u3csup\u3e11\u3c/sup\u3eB nuclear spin-lattice relaxation in Mg\u3csub\u3e1-x\u3c/sub\u3eAl\u3csub\u3ex\u3c/sub\u3eB\u3csub\u3e2\u3c/sub\u3e

We calculated the nuclear spin-lattice relaxation rate in the Mg1-xAlxB2 system and found that the orbital relaxation mechanism dominates over the dipolar and Fermi-contact mechanisms in MgB2, whereas in AlB2 due to a smaller density of states and strong anisotropy of boron p orbitals the relaxation is completely determined by Fermi-contact interaction. The results for MgB2 are compared with existing experimental data. To validate the theory, nuclear resonance experiments for the studied diboride alloy system are needed

Self-consistent local GW method: Application to 3\u3ci\u3ed\u3c/i\u3e and 4\u3ci\u3ed\u3c/i\u3e metals

The spectral densities for 3d and 4d transition metals are calculated using the simplified version of the self-consistent GW method employing the local (one-site) approximation and the self-consistent quasiparticle basis set. The results are compared with those given by the traditional local density approximation (LDA) and also with experimental x-ray photoemission and inverse photoemission spectra. While no systematic improvements over LDA are observed, this fully self-consistent many-body technique generates quite reasonable results and can serve as a practical prototype for further development of the many-body electronic structure theory

Deviations from Matthiessen’s rule and resistivity saturation effects in Gd and Fe from first principles

According to earlier first-principles calculations, the spin-disorder contribution to the resistivity of rare-earth metals in the paramagnetic state is strongly underestimated if Matthiessen’s rule is assumed to hold. To understand this discrepancy, the resistivity of paramagnetic Fe and Gd is evaluated by taking into account both spin and phonon disorder. Calculations are performed using the supercell approach within the linear muffin-tin orbital method. Phonon disorder is modeled by introducing random displacements of the atomic nuclei, and the results are compared with the case of fictitious Anderson disorder. In both cases, the resistivity shows a nonlinear dependence on the square of the disorder potential, which is interpreted as a resistivity saturation effect. This effect is much stronger in Gd than in Fe. The nonlinearity makes the phonon and spin-disorder contributions to the resistivity nonadditive, and the standard procedure of extracting the spin-disorder resistivity by extrapolation from high temperatures becomes ambiguous. An “apparent” spin-disorder resistivity obtained through such extrapolation is in much better agreement with experiment compared to the results obtained by considering only spin disorder. By analyzing the spectral function of the paramagnetic Gd in the presence of Anderson disorder, the resistivity saturation is explained by the collapse of a large area of the Fermi surface due to the disorder-induced mixing between the electron and hole sheets

Isothermal low-field tuning of exchange bias in epitaxial Fe/Cr2O3/Fe

Moderate dc magnetic fields of less than 1 T allow tuning the exchange bias in an epitaxially grown Fe 10 nm/Cr2O3 2.7 nm/Fe 10 nm trilayer between negative and positive bias fields. Remarkably, this tunable exchange bias is observed at least up to 395 K which exceeds the Néel temperature of bulk Cr2O3 (307 K). The presence of spontaneous exchange bias and the absence of training effects at room temperature suggest the existence of stable interface moments independent of antiferromagnetic long range order in Cr2O3. Furthermore, the coercivity remains constant, independent of the exchange bias field. In contrast, large training associated with nonequilibrium spin configurations of antiferromagnetically ordered Cr2O3 appears below 50 K

Microscopic first-principles model of strain-induced interaction in concentrated size-mismatched alloys

The harmonic Kanzaki-Krivoglaz-Khachaturyan model of strain-induced interaction is generalized to concentrated size-mismatched alloys and adapted to first-principles calculations. The configuration dependence of both Kanzaki forces and force constants is represented by real-space cluster expansions that can be constructed based on the calculated forces. The model is implemented for the fcc lattice and applied to Cu1−xAux and Fe1−xPtx alloys for concentrations x = 0.25, 0.5, and 0.75. The asymmetry between the 3d and 5d elements leads to large quadratic terms in the occupation-number expansion of the Kanzaki forces and thereby to strongly non-pairwise long-range interaction. The main advantage of the full configuration-dependent lattice deformation model is its ability to capture this singular many-body interaction. The roles of ordering striction and anharmonicity in Cu-Au and Fe-Pt alloys are assessed. Although the harmonic force constants defined with respect to the unrelaxed lattice are unsuitable for the calculation of the vibrational entropies, the phonon spectra for ordered and disordered alloys are found to be in good agreement with experimental data. The model is further adapted to concentration wave analysis and Monte Carlo simulations by means of an auxiliary multiparametric real-space cluster expansion, which is used to find the ordering temperatures. Good agreement with experiment is found for all systems except CuAu3 (due to the known failure of the generalized gradient approximation) and FePt3, where the discrepancy is likely due to the neglect of magnetic disorder

Magnetoelectric domain wall dynamics and its implications for magnetoelectric memory

Domain wall dynamics in a magnetoelectric antiferromagnet is analyzed, and its implications for magnetoelectric memory applications are discussed. Cr2O3 is used in the estimates of the materials parameters. It is found that the domain wall mobility has a maximum as a function of the electric field due to the gyrotropic coupling induced by it. In Cr2O3, the maximal mobility of 0.1 m/(s Oe) is reached at E = 0.06 V/nm. Fields of this order may be too weak to overcome the intrinsic depinning field, which is estimated for B-doped Cr2O3. These major drawbacks for device implementation can be overcome by applying a small in-plane shear strain, which blocks the domain wall precession. Domain wall mobility of about 0.7 m/(s Oe) can then be achieved at E = 0.2 V/nm. A split-gate scheme is proposed for the domain-wall controlled bit element; its extension to multiple-gate linear arrays can offer advantages in memory density, programmability, and logic functionality