Magnetoelastic coupling in iron

Exchange interactions in {\alpha}- and {\gamma}-Fe are investigated within an ab-initio spin spiral approach. We have performed total energy calculations for different magnetic structures as a function of lattice distortions, related with various cell volumes and the Bain tetragonal deformations. The effective exchange parameters in {\gamma}-Fe are very sensitive to the lattice distortions, leading to the ferromagnetic ground state for the tetragonal deformation or increase of the volume cell. At the same time, the magnetic-structure-independent part of the total energy changes very slowly with the tetragonal deformations. The computational results demonstrate a strong mutual dependence of crystal and magnetic structures in Fe and explain the observable "anti-Invar" behavior of thermal expansion coefficient in {\gamma}-Fe.Comment: Submitted to Phys. Rev.

Quadratic operators used in deducing exact ground states for correlated systems: ferromagnetism at half filling provided by a dispersive band

Quadratic operators are used in transforming the model Hamiltonian (H) of one correlated and dispersive band in an unique positive semidefinite form coopting both the kinetic and interacting part of H. The expression is used in deducing exact ground states which are minimum energy eigenstates only of the full Hamiltonian. It is shown in this frame that at half filling, also dispersive bands can provide ferromagnetism in exact terms by correlation effects .Comment: 7 page

Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface

The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron self-energy, density of states and the spectral density are presented for these metals. It has been found that all these elements show strong correlation effects for majority spin electrons, such as strong damping of quasiparticles and formation of a density of states satellite at about -7 eV below the Fermi level. The LDA+DMFT data for fcc nickel and cobalt (111) surfaces and bcc iron (001) surface is also presented. The electron self energy is found to depend strongly on the number of nearest neighbors, and it practically reaches the bulk value already in the second layer from the surface. The dependence of correlation effects on the dimensionality of the problem is also discussed.Comment: 15 pages, 24 figure

Model of charge and magnetic order formation in itinerant electron systems

We propose a simple model of charge and/or magnetic order formation in systems containing both localized and itinerant electrons coupled by the on-site, spin-dependent interaction that represents Coulomb repulsion and Hund's rule (a generalized Falicov-Kimball model). Ground state properties of the model are analyzed on the square lattice on a basis of the phase diagrams that have been constructed rigorously, but in a restricted configurational space. For intermediate values of the coupling constants there are considerable ranges of itinerant electron densities where phases with complex charge and magnetic structures of the localized electrons have lower energy than the simplest antiferro- and ferromagnetic ones. A strong tendency towards the antiferromagnetic coupling between spins of localized electrons has been observed close to half-filling for any density of localized electrons, including situations where the magnetic ions are diluted. For small band fillings the ferromagnetic coupling between localized spins is predominant.Comment: 13 pages, 5 figure

Wave packet dynamics in hole Luttinger systems

For hole systems with an effective spin 3/2 we analyzed analytically and numerically the evolution of wave packets with the different initial polarizations. The dynamics of such systems is determined by the $4\times 4$ Luttinger Hamiltonian. We work in the space of arbitrary superposition of light- and heavy-hole states of the "one-particle system". For 2D packets we obtained the analytical solution for the components of wave function and analyzed the space-time dependence of probability densities as well as angular momentum densities. Depending on the value of the parameter $a=k_0d$ ($k_0$ is the average momentum vector and $d$ is the packet width) two scenarios of evolution are realized. For $a>>1$ the initial wave packet splits into two parts and the coordinates of packet center experience the transient oscillations or {\it Zitterbewegung} (ZB) as for other two-band systems. In the case when $a0$ remains almost cylindrically symmetric and the ripples arise at the circumference of wave packet. The ZB in this case is absent. We evaluated and visualized for different values of parameter $a$ the space-time dependence of angular momentum densities, which have the multipole structure. It was shown that the average momentum components can precess in the absence of external or effective magnetic fields due to the interference of the light- and heavy hole states. For localized initial states this precession has a transient character.Comment: 9 pages, 8 gigur

Correlated band theory of spin and orbital contributions to Dzyaloshinskii-Moriya interactions

A new approach for calculations of Dzyaloshinskii-Moriya interactions in molecules and crystals is proposed. It is based on the exact perturbation expansion of total energy of weak ferromagnets in the canting angle with the only assumption of local Hubbard-type interactions. This scheme leads to a simple and transparent analytical expression for Dzyaloshinskii-Moriya vector with a natural separation into spin and orbital contributions. The main problem was transferred to calculations of effective tight-binding parameters in the properly chosen basis including spin-orbit coupling. Test calculations for La$_2$CuO$_4$ give the value of canting angle in a good agreement with experimental data.Comment: 4 pages, 1 figur

Comment on "Projective Quantum Monte Carlo Method for the Anderson Impurity Model and its Application to Dynamical Mean Field Theory"

A comment about importance of Anderson's orthogonality catastrophe for projective Quantum Monte Carlo methods.Comment: Replaced by final versio

Nonlinear screening of charge impurities in graphene

It is shown that a ``vacuum polarization'' induced by Coulomb potential in graphene leads to a strong suppression of electric charges even for undoped case (no charge carriers). A standard linear response theory is therefore not applicable to describe the screening of charge impurities in graphene. In particular, it overestimates essentially the contributions of charge impurities into the resistivity of graphene.Comment: 3 pages, 1 figure; final version as published in the journa

Current-induced phase transition in ballistic Ni nanocontacts

Local phase transition from ferromagnetic to paramagnetic state in the region of the ballistic Ni nanocontacts (NCs) has been experimentally observed. We found that contact size reduction leads to an increase in the bias voltage at which the local phase transition occurs. Presented theoretical interpretation of this phenomena takes into the account the specificity of the local heating of the ballistic NC and describes the electron's energy relaxation dependences on the applied voltage. The experimental data are in good qualitative and quantitative agreement with the theory proposed.Comment: 8 pages, 2 figure

Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure

We extend the solid-state nudged elastic band method to handle a non-conserved order parameter - in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the well-studied magneto-volume collapse during the pressure-induced transformation in iron - from ferromagnetic body-centered cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We find a bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and coherent stress occurs at the transition state, which has a form of a cusp on the potential-energy surface (yet all the atomic and cell degrees of freedom are continuous); the calculated pressure jump of 25 GPa is related to the observed 25 GPa spread in measured coexistence pressures arising from martensitic and coherency stresses in samples. Our results agree with experiments, but necessarily differ from those arising from drag and restricted parametrization methods having improperly constrained or uncontrolled degrees of freedom.Comment: 7 pages, 7 figure