arXiv subjects

M. I. Katsnelson

Publications and source records attributed to M. I. Katsnelson.

At least 415 records · Page 23Linked to original sources

arXiv2000

Characteristic features of anharmonic effects in the lattice dynamics of fcc metals

The dispersion in the entire Brillouin zone and the temperature dependence (right up to the melting temperature) of the anharmonic frequency shift and phonon damping in a number of fcc metals is investigated on the basis of microscopic calculations. It is found that the anharmonic effects depend sharply on the wave vector in the directions $Γ$-X, X-W, and $Γ$-L and, in contrast to bcc metals, the magnitude of the effects is not due to the softness of the initial phonon spectrum. It is shown that the relative frequency shifts and the phonon damping near melting do not exceed 10-20%. The relative role of various anharmonic processes is examined, and the relation between the results obtained and existing experimental data is discussed.

cond-mat↗

arXiv2000

Spin-wave contributions to nuclear magnetic relaxation in magnetic metals

The longitudinal and transverse nuclear magnetic relaxation rates $1/T_1(T)$ and $1/T_2(T)$ are calculated for three- and two-dimensional (3D and 2D) metallic ferro- and antiferromagnets (FM and AFM) with localized magnetic moments in the spin-wave temperature region. The contribution of the one-magnon decay processes is strongly enhanced in comparison with the standard $T$-linear Korringa term, especially for the FM case. For the 3D AFM case this contribution diverges logarithmically, the divergence being cut at the magnon gap $ω_0$ due to magnetic anisotropy, and for the 2D AFM case as $ω_0^{-1}$. The electron-magnon scattering processes yield $T^2\ln (T/ω_0)$ and $T^2/ω_0^{1/2}$-terms in $1/T_1$ for the 3D AFM and 2D FM cases, respectively. The two-magnon (``Raman'') contributions are investigated and demonstrated to be large in the 2D FM case. Peculiarities of the isotropic 2D limit (where the correlation length is very large) are analyzed.

cond-mat.str-el↗

arXiv2000

Peculiarities of anharmonic lattice dynamics and thermodynamics of alkaline-earth metals

The calculations are performed for a broad range of the properties of Ca and Sr in the fcc and bcc phases. A detailed information on the magnitude and character of temperature dependence of anharmonic effects in the lattice dynamics over the entire Brillouin zone (frequency shifts and phonon damping, Gruneisen parameters) is given. A detailed comparison of the computational results for the heat capacity and thermal expansion with the experimental data is carried out; the theoretical results are in good agreement with the experiment.

cond-mat.mtrl-sci↗

arXiv2000

Statistical coarse-graining as an approach to multiscale problems in magnetism

Multiscale phenomena which include several processes occuring simultaneously at different length scales and exchanging energy with each other, are widespread in magnetism. These phenomena often govern the magnetization reversal dynamics, and their correct modeling is important. In the present paper, we propose an approach to multiscale modeling of magnets, applying the ideas of coarse graining. We have analyzed the choice of the weighting function used in coarse graining, and propose an optimal form for this function. Simple tests provide evidence that this approach may be useful for modeling of realistic magnetic systems.

cond-mat.mtrl-sci↗

arXiv2000

Structure, elastic moduli and thermodynamics of sodium and potassium at ultra-high pressures

The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the density functional method provides a precision description of the equation of state for Na, which can be used for the calibration of pressure scale. It is established that the close-packed structures and BCC structure are not energetically advantageous at high enough compressions. Sharply non-monotonous pressure dependences of elastic moduli for Na and K are predicted and melting temperatures at high pressures are estimated from various melting criteria. The phase diagram of K is calculated and found to be in good agreement with experiment.

cond-mat.mtrl-sci↗

arXiv1999

Electron spectrum, thermodynamics and transport in antiferromagnetic metals at low temperatures

Electron spectrum of 2D and 3D antiferromagnetic metals is calculated with account of spin-fluctuation corrections within perturbation theory in the s-f exchange model. Effects of the interaction of conduction electrons with spin waves in thermodynamic and transport properties are investigated. At lowest temperatures $T T^{*}, in 2D and ``nested'' 3D systems the picture corresponds to a marginal Fermi liquid (TlnT-contributions to specific heat and nearly T-linear dependence of resistivity). Frustrations in the spin system in the 3D case are demonstrated to lead to similar results. The Kondo contributions to electronic properties are analyzed and demonstrated to be strongly suppressed. The incoherent contributions to transport properties in the presence of impurity scattering are considered. In particular, in the 2D case T-linear terms in resistivity are present up to T=0, and thermoelectric power demonstrates the anomalous T\lnT-dependence.

cond-mat.str-el↗

arXiv1999

Non-Fermi-liquid behavior in the Kondo lattices induced by peculiarities of magnetic ordering and spin dynamics

A scaling consideration of the Kondo lattices is performed with account of singularities in the spin excitation spectral function. It is shown that a non-Fermi-liquid (NFL) behavior between two critical values of the bare $s-f$ coupling constant occurs naturally for complicated magnetic structures with several magnon branches. This may explain the fact that a NFL behavior takes place often in the heavy-fermion systems with peculiar spin dynamics. Another kind of a NFL-like state (with different critical exponents) can occur for simple antiferromagnets with account of magnon damping, and for paramagnets, especially with two-dimensional character of spin fluctuations. The mechanisms proposed lead to some predictions about behavior of specific heat, resistivity, magnetic susceptibility, and anisotropy parameter, which can be verified experimentally.

cond-mat.str-el↗

arXiv1999

Antiferromagnetism and d-wave superconductivity in cuprates: a uster DMFT study

We present a new approach to investigate the coexistence of antiferromagnetism and d-wave superconductivity in the two dimensional extended Hubbard model within a numerically exact cluster dynamical mean-field approximation. Self-consistent solutions with two non-zero order parameters exists in the wide range of doping level and temperatures. A linearized equation for energy spectrum near the Fermi level have been solved. The resulting d-wave gap has the correct magnitude and k-dependence but some distortion compare to the pure d_{x^2-y^2} superconducting order parameter due to the presence of underlying antiferromagnetic ordering.

cond-mat.str-el↗

arXiv1999

Breakdown of Luttinger liquid state in one-dimensional frustrated spinless fermion model

Haldane hypothesis about the universality of Luttinger liquid (LL) behavior in conducting one-dimensional (1D) fermion systems is checked numerically for spinless fermion model with next-nearest-neighbor interactions. It is shown that for large enough interactions the ground state can be gapless (metallic) due to frustrations but not be LL. The exponents of correlation functions for this unusual conducting state are found numerically by finite-size method.

cond-mat.str-el↗

arXiv1999

Fermi liquid theory of electronic topological transitions and screening anomalies in metals

General expressions for the contributions of the Van Hove singularity (VHS)in the electron density of states to the thermodynamic potential $Ωare obtained in the framework of microscopic Fermi liquid theory. The renormalization of the singularities in $Ωconnected with the Lifshitz electronic topological transition (ETT) is found. Screening anomalies due to virtual transitions between VHS and the Fermi level are considered. It is shown that, in contrast with the one-particle picture of ETT, the singularities in $Ωturns out to be two-sided for interacting electrons.

cond-mat.str-el↗

arXiv1999

Many-Spin Effects and Tunneling Properties of Magnetic Molecules

Spin tunneling in molecular magnets has attracted much attention, however theoretical considerations of this phenomenon up to now have not taken into account the many-spin nature of molecular magnets. We present, to our knowledge, the first successful attempt of a realistic calculation of tunneling splittings for Mn$_{12}$ molecules, thus achieving a quantitatively accurate many-spin description of a real molecular magnet in the energy interval ranging from about 100 K down to 10$^{-12}$ K. Comparison with the results of the standard single-spin model shows that many-spin effects affect the tunneling splittings considerably. The values of ground state splitting given by single-spin and many-spin models differ from each other by a factor of five.

cond-mat.mtrl-sci↗

arXiv1999

Possible scenario of the melting of metals

A microscopic picture of the ``preparation'' of a crystal to the transition to liquid state at the approach to melting temperature is proposed. Basing on simple crystallogeometric considerations and the analysis of the computational results for corresponding anharmonic characteristics an evaluation is given for the magnitude of atomic displacements leading to the appearance of close packed Bernal pseudonuclei in the solid phase. A physical meaning of the classical Lindeman criterion and the mechanisms of the formation of free volume in the crystal phase are discussed.

cond-mat.mtrl-sci↗

arXiv1999

First- principle calculations of magnetic interactions in correlated systems

We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of ``local force theorem'' in the density functional theory is proven for highly correlated systems. The expressions for effective exchange parameters, Dzialoshinskii- Moriya interaction, and magnetic anisotropy are derived. The first-principle calculations of magnetic excitation spectrum for ferromagnetic iron, with the local correlation effects from the numerically exact QMC-scheme is presented.

cond-mat.str-el↗

arXiv1999

Fluctuation - induced nucleation and dynamics of the kinks on dislocation. Soliton and oscillation regimes in 2D Frenkel-Kontorova model

Numerical simulation of the dislocation motion in 2D Frenkel - Kontorova (FK) model in the thermostat shows an unusual dynamical behavior. It appears that ''kink'' regime of dislocation gliding takes place in a certain region of parameters of the model but, in disagreement with the common views about the dislocation motion under plastic deformation condition, the kinks appear to be similar to sine-Gordon solitons despite the discreteness of the lattice, damping and thermal fluctuations. At high enough stresses and temperatures the motion of the dislocation is accompanied by its oscillations rather than kink nucleation.

cond-mat.mtrl-sci↗

arXiv1999

Scaling theory of magnetic ordering in the Kondo lattices with anisotropic exchange interactions

The lowest-order scaling consideration of the magnetic state formation in the Kondo lattices is performed within the $s-f$ model with inclusion of anisotropy for both the $f-f$ coupling and $s-f$ exchange interaction. The Kondo renormalizations of the effective transverse and longitudinal $s-f$ coupling parameters, spin-wave frequency, gap in the magnon spectrum and ordered moment are calculated in the case of both ferro- and antiferromagnets. The anisotropy-driven change of the scaling behavior (e.g., critical value of $g$ for entering the strong-coupling region and the corresponding critical exponents) is investigated numerically for N=2 and analytically in the large-N limit. The dependence of the effective Kondo temperature on the bare $s-f$ coupling parameter $g$ weakens in the presence of anisotropy. The relative anisotropy parameters for both the $s-f$ and $f-f$ coupling are demonstrated to decrease during the renormalization process. The role of next-nearest exchange interactions for this effect in the antiferromagnet is discussed.

cond-mat.str-el↗

arXiv1999

On the self-consistent spin-wave theory of layered Heisenberg magnets

The versions of the self-consistent spin-wave theories (SSWT) of two-dimensional (2D) Heisenberg ferro- and antiferromagnets with a weak interlayer coupling and/or magnetic anisotropy, that are based on the non-linear Dyson-Maleev, Schwinger, and combined boson-pseudofermion representations, are analyzed. Analytical results for the temperature dependences of (sublattice) magnetization and short-range order parameter, and the critical points are obtained. The influence of external magnetic field is considered. Fluctuation corrections to SSWT are calculated within a random-phase approximation which takes into account correctly leading and next-leading logarithmic singularities. These corrections are demonstrated to improve radically the agreement with experimental data on layered perovskites and other systems. Thus an account of these fluctuations provides a quantitative theory of layered magnets.

cond-mat.str-el↗

arXiv1998

LDA++ approach to electronic structure of magnets: correlation effects in iron

A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation exchange approximation is generalized to the spin-polarized multi-band case and its local version is proposed. As an example, we calculate the electronic quasiparticle spectrum of ferromagnetic iron. It is shown that the Fermi liquid description of the bands near the Fermi level is reasonable, while the quasiparticle states beyond approximately 1 eV range are strongly damped, in agreement with photoemission data. The result of the spin-polarized thermoemission experiment is explained satisfactory. The problem of satellite structure is discussed.

cond-mat.str-el↗

arXiv1998

Quantum Fluctuations in Large-Spin Molecules

A new type of mesoscopic quantum effect in large-spin molecules possessing easy-axis anisotropy, such as Mn12, is predicted. The response of such a system to an external field applied perpendicular to the easy axis is considered. It is shown that the susceptibility of this system exhibits a peculiar peak of purely quantum origin. This effect arises from very general properties of quantum fluctuations in spin systems. We demonstrate that the effect is entirely accessible for contemporary experimental techniques. Our studies show that the many-spin nature of the Mn12 clusters is important for a correct description of this quantum peak.

cond-mat.stat-mech↗