Relationship between ferroelectricity and Dzyaloshinskii-Moriya interaction in multiferroics and the effect of bond-bending

We studied the microscopic mechanism of multiferroics, in particular with the "spin current" model (Hosho Katsura, Naoto Nagaosa and Aleander V. Balatsky, Phys. Rev. Lett. 95, 057205 (2005)). Starting from a system with helical spin configuration, we solved for the forms of the electron wave functions and analyzed their characteristics. The relation between ferroelectricity and Dzyaloshinskii-Moriya interaction (I. Dzyaloshinskii, J. Phys. Chem. Solids 4, 241 (1958) and T. Moriya, Phys. Rev. 120, 91 (1960)) is clearly established. There is also a simple relation between the electric polarization and the wave vector of magnetic orders. Finally, we show that the bond-bending exists in transition metal oxides can enhance ferroelectricity.Comment: 14 pages, 3 figures. acceptby Physical Review

Micellar Crystals in Solution from Molecular Dynamics Simulations

Polymers with both soluble and insoluble blocks typically self-assemble into micelles, aggregates of a finite number of polymers where the soluble blocks shield the insoluble ones from contact with the solvent. Upon increasing concentration, these micelles often form gels that exhibit crystalline order in many systems. In this paper, we present a study of both the dynamics and the equilibrium properties of micellar crystals of triblock polymers using molecular dynamics simulations. Our results show that equilibration of single micelle degrees of freedom and crystal formation occurs by polymer transfer between micelles, a process that is described by transition state theory. Near the disorder (or melting) transition, bcc lattices are favored for all triblocks studied. Lattices with fcc ordering are also found, but only at lower kinetic temperatures and for triblocks with short hydrophilic blocks. Our results lead to a number of theoretical considerations and suggest a range of implications to experimental systems with a particular emphasis on Pluronic polymers.Comment: 12 pages, 11 figures. Note that some figures are extremely low quality to meet arXiv's file size limit

Similarity of percolation thresholds on the hcp and fcc lattices

Extensive Monte-Carlo simulations were performed in order to determine the precise values of the critical thresholds for site ($p^{hcp}_{c,S} = 0.199 255 5 \pm 0.000 001 0$) and bond ($p^{hcp}_{c,B} = 0.120 164 0 \pm 0.000 001 0$) percolation on the hcp lattice to compare with previous precise measuremens on the fcc lattice. Also, exact enumeration of the hcp and fcc lattices was performed and yielded generating functions and series for the zeroth, first, and second moments of both lattices. When these series and the values of $p_c$ are compared to those for the fcc lattice, it is apparent that the site percolation thresholds are different; however, the bond percolation thresholds are equal within error bars, and the series only differ slightly in the higher order terms, suggesting the actual values are very close to each other, if not identical.Comment: 10 pages, 4 figures, submitted to J. Stat. Phy

Modelling a Bistable System Strongly Coupled to a Debye Bath: A Quasiclassical Approach Based on the Generalised Langevin Equation

Bistable systems present two degenerate metastable configurations separated by an energy barrier. Thermal or quantum fluctuations can promote the transition between the configurations at a rate which depends on the dynamical properties of the local environment (i.e., a thermal bath). In the case of classical systems, strong system-bath interaction has been successfully modelled by the Generalised Langevin Equation (GLE) formalism. Here we show that the efficient GLE algorithm introduced in Phys. Rev. B 89, 134303 (2014) can be extended to include some crucial aspects of the quantum fluctuations. In particular, the expected isotopic effect is observed along with the convergence of the quantum and classical transition rates in the strong coupling limit. Saturation of the transition rates at low temperature is also retrieved, in qualitative, yet not quantitative, agreement with the analytic predictions. The discrepancies in the tunnelling regime are due to an incorrect sampling close to the barrier top. The domain of applicability of the quasiclassical GLE is also discussed.Comment: 21 pages, 5 figures. Presented at the NESC16 conference: Advances in theory and simulation of non-equilibrium system

Applications of the Generalised Langevin Equation: towards a realistic description of the baths

The Generalised Langevin Equation (GLE) method, as developed in Ref. [Phys. Rev. B 89, 134303 (2014)], is used to calculate the dissipative dynamics of systems described at the atomic level. The GLE scheme goes beyond the commonly used bilinear coupling between the central system and the bath, and permits us to have a realistic description of both the dissipative central system and its surrounding bath. We show how to obtain the vibrational properties of a realistic bath and how to convey such properties into an extended Langevin dynamics by the use of the mapping of the bath vibrational properties onto a set of auxiliary variables. Our calculations for a model of a Lennard-Jones solid show that our GLE scheme provides a stable dynamics, with the dissipative/relaxation processes properly described. The total kinetic energy of the central system always thermalises toward the expected bath temperature, with appropriate fluctuation around the mean value. More importantly, we obtain a velocity distribution for the individual atoms in the central system which follows the expected canonical distribution at the corresponding temperature. This confirms that both our GLE scheme and our mapping procedure onto an extended Langevin dynamics provide the correct thermostat. We also examined the velocity autocorrelation functions and compare our results with more conventional Langevin dynamics.Comment: accepted for publication in PR

Thermal expansion of the spin-1/2 Heisenberg-chain compound Cu(C4_4H4_4N2_2)(NO3_3)2_2

Compounds containing magnetic subsystems representing simple model spin systems with weak magnetic coupling constants are ideal candidates to test theoretical predictions for the generic behavior close to quantum phase transitions. We present measurements of the thermal expansion and magnetostriction of the spin-1/2-chain compound copper pyrazine dinitrate Cu(C$_4$H$_4$N$_2$)(NO$_3$)$_2$. Of particular interest is the low-temperature thermal expansion close to the saturation field $H_c \simeq 13.9 \mathrm{T}$, which defines a quantum phase transition from the gapless Luttinger liquid state to the fully saturated state with a finite excitation gap. We observe a sign change of the thermal expansion for the different ground states, and at the quantum critical point $H_c$ the low-temperature expansion approaches a $1/\sqrt{T}$ divergence. Thus, our data agree very well with the expected quantum critical behaviour.Comment: 4 pages, 3 figures; to appear in the proceedings of the ICM 09 held in Karlsruhe, German

Effects of boundary conditions on the critical spanning probability

The fractions of samples spanning a lattice at its percolation threshold are found by computer simulation of random site-percolation in two- and three-dimensional hypercubic lattices using different boundary conditions. As a byproduct we find $p_c = 0.311605(5)$ in the cubic lattice.Comment: 8 pages Latex, To appear in Int. J. Mod. Phys.

Radiation Generated by Charge Migration Following Ionization

Electronic many-body effects alone can be the driving force for an ultrafast migration of a positive charge created upon ionization of molecular systems. Here we show that this purely electronic phenomenon generates a characteristic IR radiation. The situation when the initial ionic wave packet is produced by a sudden removal of an electron is also studied. It is shown that in this case a much stronger UV emission is generated. This emission appears as an ultrafast response of the remaining electrons to the perturbation caused by the sudden ionization and as such is a universal phenomenon to be expected in every multielectron system.Comment: 5 pages, 4 figure