Dynamical Monte Carlo investigation of spin reversals and nonequilibrium magnetization of single-molecule magnets

In this paper, we combine thermal effects with Landau-Zener (LZ) quantum tunneling effects in a dynamical Monte Carlo (DMC) framework to produce satisfactory magnetization curves of single-molecule magnet (SMM) systems. We use the giant spin approximation for SMM spins and consider regular lattices of SMMs with magnetic dipolar interactions (MDI). We calculate spin reversal probabilities from thermal-activated barrier hurdling, direct LZ tunneling, and thermal-assisted LZ tunnelings in the presence of sweeping magnetic fields. We do systematical DMC simulations for Mn$_{12}$ systems with various temperatures and sweeping rates. Our simulations produce clear step structures in low-temperature magnetization curves, and our results show that the thermally activated barrier hurdling becomes dominating at high temperature near 3K and the thermal-assisted tunnelings play important roles at intermediate temperature. These are consistent with corresponding experimental results on good Mn$_{12}$ samples (with less disorders) in the presence of little misalignments between the easy axis and applied magnetic fields, and therefore our magnetization curves are satisfactory. Furthermore, our DMC results show that the MDI, with the thermal effects, have important effects on the LZ tunneling processes, but both the MDI and the LZ tunneling give place to the thermal-activated barrier hurdling effect in determining the magnetization curves when the temperature is near 3K. This DMC approach can be applicable to other SMM systems, and could be used to study other properties of SMM systems.Comment: Phys Rev B, accepted; 10 pages, 6 figure

Phases of anisotropic dipolar antiferromagnets

We study systems of classical magnetic dipoles on simple cubic lattices with dipolar and antiferromagnetic exchange interactions. By analysis and Monte Carlo (MC) simulations, we find how the antiferromagnetic phases vary with uniaxial and fourfold anisotropy constants, C and D, as well as with exchange strength J. We pay special attention to the spin reorientation (SR) phase, and exhibit in detail the nature of its broken symmetries. By mean field theory and by MC, we also obtain the ratio of the higher ordering temperature to the SR transition temperature, and show that it depends mainly on D/C, and rather weakly on J. We find a reverse SR transition.Comment: 10 LaTeX pages, 14 eps figures. Submitted to PRB on 03 October 2005. Accepted on 13 December 200

Patterning molecular scale paramagnets at Au Surface: A root to Magneto-Molecular-Electronics

Few examples of the exploitation of molecular magnetic properties in molecular electronics are known to date. Here we propose the realization of Self assembled monolayers (SAM) of a particular stable organic radical. This radical is meant to be used as a standard molecule on which to prove the validity of a single spin reading procedure known as ESR-STM. We also discuss a range of possible applications, further than ESR-STM, of magnetic monolayers of simple purely organic magnetic molecule.Comment: This preprint is currently partially under revisio

Butterfly hysteresis loop at non-zero bias field in antiferromagnetic molecular rings: cooling by adiabatic magnetization

At low temperatures, the magnetization of the molecular ferric wheel NaFe$_6$ exhibits a step at a critical field $B_c$ due to a field-induced level-crossing. By means of high-field torque magnetometry we observed a hysteretic behavior at the level-crossing with a characteristic butterfly shape which is analyzed in terms of a dissipative two-level model. Several unusual features were found. The non-zero bias field of the level-crossing suggests the possibility of cooling by adiabatic magnetization.Comment: 4 pages, 5 figures, REVTEX4, to appear in PR

Mechanisms of decoherence in weakly anisotropic molecular magnets

Decoherence mechanisms in crystals of weakly anisotropic magnetic molecules, such as V15, are studied. We show that an important decohering factor is the rapid thermal fluctuation of dipolar interactions between magnetic molecules. A model is proposed to describe the influence of this source of decoherence. Based on the exact solution of this model, we show that at relatively high temperatures, about 0.5 K, the quantum coherence in a V15 molecule is not suppressed, and, in principle, can be detected experimentally. Therefore, these molecules may be suitable prototype systems for study of physical processes taking place in quantum computers.Comment: 4 pages RevTeX, 1 figure (PostScript

New error bounds for asymptotic approximations of Jacobi polynomials and their zeros

Bounds for the error term of an asymptotic representation of the Jacobi polynomial P(α,β) n (cos ϑ), as n → ∞, are given. The procedure for deriving these bounds is based on a new inequality of Bernstein-type satisfied by P(α,β) n (cos ϑ). Application to the zeros of Jacobi polynomials is considered. Numerical examples are given to illustrate the sharpness of the new results

The Influence of Magnetic Anisotropy on the Kondo Effect and Spin-Polarized Transport through Magnetic Molecules, Adatoms and Quantum Dots

Transport properties in the Kondo regime of a nanosystem displaying uniaxial magnetic anisotropy (such as a magnetic molecule, magnetic adatom or quantum dot coupled to a localized magnetic moment) are analyzed theoretically. In particular, the influence of spin-polarized transport through a local orbital of the system and exchange coupling of conduction electrons to the system's magnetic core on the Kondo effect is discussed. The numerical renormalization group method is applied to calculate the spectral functions and linear conductance in the case of the parallel and antiparallel configurations of the electrodes' magnetic moments. It is shown that both the magnetic anisotropy as well as the exchange coupling between electrons tunneling through the conducting orbital and magnetic core play an important role in formation of the Kondo resonance, leading generally to its suppression. Specific transport properties of such a system appear also as a nontrivial behavior of tunnel magnetoresistance. It is also shown that the Kondo effect can be restored by an external magnetic field in both the parallel and antiparallel magnetic configurations.Comment: 14 pages with 10 EPS figures (version as accepted for publication in Physical Review B

Fast quantum noise in Landau-Zener transition

We show by direct calculation starting from a microscopic model that the two-state system with time-dependent energy levels in the presence of fast quantum noise obeys the master equation. The solution of master equation is found analytically and analyzed in a broad range of parameters. The fast transverse noise affects the transition probability during much longer time (the accumulation time) than the longitudinal one. The action of the fast longitudinal noise is restricted by the shorter Landau-Zener time, the same as in the regular Landau-Zener process. The large ratio of time scales allows solving the Landau-Zener problem with longitudinal noise only, then solving the same problem with the transverse noise only and matching the two solutions. The correlation of the longitudinal and transverse noise renormalizes the Landau-Zener transition matrix element and can strongly enhance the survival probability, whereas the transverse noise always reduces it. Both longitudinal and transverse noise reduce the coherence. The decoherence time is inverse proportional to the noise intensity. If the noise is fast, its intensity at which the multi-quantum processes become essential corresponds to a deeply adiabatic regime. We briefly discuss possible applications of the general theory to the problem of the qubit decoherence and to the spin relaxation of molecular magnets.Comment: 12 pages, 8 figure

Time Correlation Functions of Three Classical Heisenberg Spins on an Isosceles Triangle and on a Chain: Strong Effects of Broken Symmetry

At arbitrary temperature $T$, we solve for the dynamics of single molecule magnets composed of three classical Heisenberg spins either on a chain with two equal exchange constants $J_1$, or on an isosceles triangle with a third, different exchange constant $J_2$. As T\rightrarrow\infty, the Fourier transforms and long-time asymptotic behaviors of the two-spin time correlation functions are evaluated exactly. The lack of translational symmetry on a chain or an isosceles triangle yields time correlation functions that differ strikingly from those on an equilateral trinagle with $J_1=J_2$. At low $T$, the Fourier transforms of the two autocorrelation functions with $J_1\ne J_2$ show one and four modes, respectively. For a semi-infinite $J_2/J_1$ range, one mode is a central peak. At the origin of this range, this mode has a novel scaling form.Comment: 9 pages, 14 figures, accepted for publication in Phys. Rev.