How to Improve The Accuracy of Equilibrium Molecular Dynamics For Computation of Thermal Conductivity?

Equilibrium molecular dynamics (EMD) simulations through Green-Kubo formula (GKF) have been widely used in the study of thermal conductivity of various materials. However, there exist controversial simulation results which have huge discrepancies with experimental ones in literatures. In this paper, we demonstrate that the fluctuation in calculated thermal conductivity is due to the uncertainty in determination of the truncation time, which is related to the ensemble and size dependent phonon relaxation time. We thus propose a new scheme in the direct integration of heat current autocorrelation function (HCACF) and a nonzero correction in the double-exponential-fitting of HCACF to describe correctly the contribution to thermal conductivity from low frequency phonons. By using crystalline Silicon (Si) and Germanium (Ge) as examples, we demonstrate that our method can give rise to the values of thermal conductivity in an excellent agreement with experimental ones.Comment: 21 pages, 3 figure

Thermal conduction of carbon nanotubes using molecular dynamics

The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from the linear response theory. By pointing out the ambiguity in the cross section definition of single wall CNTs, we use the thermal conductance instead of conductivity in calculations and discussions. We find that the thermal conductance of CNTs diverges with the CNT length. After the analysis of vibrational density of states, it can be concluded that more low frequency vibration modes exist in longer CNTs, and they effectively contribute to the divergence of thermal conductance.Comment: 15 pages, 6 figures, submitted to Physical Review

Neutrino masses and CDM in a non-supersymmetric model

We propose a model for neutrino mass generation based on both the tree-level seesaw mechanism with a single right-handed neutrino and one-loop radiative effects in a non-supersymmetric framework. The generated mass matrix is composed of two parts which have the same texture and produce neutrino mass eigenvalues and mixing suitable for the explanation of neutrino oscillations. The model has a good CDM candidate which contributes to the radiative neutrino mass generation. The stability of the CDM candidate is ensured by $Z_2$ which is the residual symmetry of a spontaneously broken U(1)$^\prime$. We discuss the values of $U_{e3}$ and also estimate the masses of the relevant fields to realize an appropriate abundance of the CDM.Comment: 13 pages, 2 figures, published versio

Nanometre-scale thermometry in a living cell

Sensitive probing of temperature variations on nanometre scales is an outstanding challenge in many areas of modern science and technology. In particular, a thermometer capable of subdegree temperature resolution over a large range of temperatures as well as integration within a living system could provide a powerful new tool in many areas of biological, physical and chemical research. Possibilities range from the temperature-induced control of gene expression and tumour metabolism to the cell-selective treatment of disease and the study of heat dissipation in integrated circuits. By combining local light-induced heat sources with sensitive nanoscale thermometry, it may also be possible to engineer biological processes at the subcellular level. Here we demonstrate a new approach to nanoscale thermometry that uses coherent manipulation of the electronic spin associated with nitrogen–vacancy colour centres in diamond. Our technique makes it possible to detect temperature variations as small as 1.8 mK (a sensitivity of $9 mK Hz^{−1/2}$ in an ultrapure bulk diamond sample. Using nitrogen–vacancy centres in diamond nanocrystals (nanodiamonds), we directly measure the local thermal environment on length scales as short as 200 nanometres. Finally, by introducing both nanodiamonds and gold nanoparticles into a single human embryonic fibroblast, we demonstrate temperature-gradient control and mapping at the subcellular level, enabling unique potential applications in life sciences.Physic

Electroweak Symmetry Breaking induced by Dark Matter

The mechanism behind Electroweak Symmetry Breaking (EWSB) and the nature of dark matter (DM) are currently among the most important issues in high energy physics. Since a natural dark matter candidate is a weakly interacting massive particle or WIMP, with mass around the electroweak scale, it is clearly of interest to investigate the possibility that DM and EWSB are closely related. In the context of a very simple extension of the Standard Model, the Inert Doublet Model, we show that dark matter could play a crucial role in the breaking of the electroweak symmetry. In this model, dark matter is the lightest component of an inert scalar doublet. The coupling of the latter with the Standard Model Higgs doublet breaks the electroweak symmetry at one-loop, "a la Coleman-Weinberg". The abundance of dark matter, the breaking of the electroweak symmetry and the constraints from electroweak precision measurements can all be accommodated by imposing an (exact or approximate) custodial symmetry.Comment: 4 pages, no figure, one tabl

S_3-flavour symmetry as realized in lepton flavour violating processes

A variety of lepton flavour violating effects related to the recent discovery of neutrino oscillations and mixings is here systematically discussed in terms of an S_3-flavour permutational symmetry. After a brief review of some relevant results on lepton masses and mixings, that had been derived in the framework of a Minimal S_3-Invariant Extension of the Standard Model, we derive explicit analytical expressions for the matrices of the Yukawa couplings and compute the branching ratios of some selected flavour changing neutral current (FCNC) processes, as well as, the contribution of the exchange of neutral flavour changing scalars to the anomaly of the muon's magnetic moment as functions of the masses of the charged leptons and the neutral Higgs bosons. We find that the S_3 x Z_2 flavour symmetry and the strong mass hierarchy of the charged leptons strongly suppress the FCNC processes in the leptonic sector well below the present experimental upper bounds by many orders of magnitude. The contribution of FCNC to the anomaly of the muon's magnetic moment is small but non-negligible.Comment: 23 pages, one figure. To appear in J. Phys A: Mathematical and Theoretical (SPE QTS5

The S3S_3 flavour symmetry: Neutrino masses and mixings

We discuss the neutrino masses and mixings as the realization of an $S_{3}$ flavour permutational symmetry in two models, namely the Standard Model and an extension of the Standard Model with three Higgs doublets. In the $S_3$ Standard Model, mass matrices of the same generic form are obtained for the neutrinos and charged leptons when the $S_{3}$ flavour symmetry is broken sequentially. In the minimal $S_{3}$-symmetric extension of the Standard Model, the $S_3$ symmetry is left unbroken, and the concept of flavour is extended to the Higgs sector by introducing in the theory three Higgs fields which are SU(2) doublets. In both models, the mass matrices of the neutrino and charged leptons are reparametrized in terms of their eigenvalues, and exact, explicit analytical expressions for the neutrino mixing angles as functions of the masses of neutrinos and charged leptons are obtained. In the case of the $S_3$ Standard Model, from a $\chi^{2}$ fit of the theoretical expressions of the lepton mixing matrix to the values extracted from experiment, the numerical values of the neutrino mixing angles are obtained in excellent agreement with experimental data. In the $S_3$ extension of the Standard Model, if two of the right handed neutrinos masses are degenerate, the reactor and atmospheric mixing angles are determined by the masses of the charged leptons, yielding $\theta_{23}$ in excellent agreement with experimental data, and $\theta_{13}$ different from zero but very small. If the masses of the three right handed neutrinos are assumed to be different, then it is possible to get $\theta_{13}$ also in very good agreement with experimental data. We also show the branching ratios of some selected flavour changing neutral currents (FCNC) process as well as the contribution of the exchange of a neutral flavour changing scalar to the anomaly of the magnetic moment of the muon.Comment: Accepted for publication in Fortschritte der Physik. Some typos was corrected. arXiv admin note: text overlap with arXiv:1004.3781, arXiv:0712.179

Large Thermoelectric Power Factor in TiS2 Crystal with Nearly Stoichiometric Composition

A TiS$_{2}$ crystal with a layered structure was found to have a large thermoelectric power factor.The in-plane power factor $S^{2}/ \rho$ at 300 K is 37.1~$\mu$W/K$^{2}$cm with resistivity ($\rho$) of 1.7 m$\Omega$cm and thermopower ($S$) of -251~$\mu$V/K, and this value is comparable to that of the best thermoelectric material, Bi$_{2}$Te$_{3}$ alloy. The electrical resistivity shows both metallic and highly anisotropic behaviors, suggesting that the electronic structure of this TiS$_{2}$ crystal has a quasi-two-dimensional nature. The large thermoelectric response can be ascribed to the large density of state just above the Fermi energy and inter-valley scattering. In spite of the large power factor, the figure of merit, $ZT$ of TiS$_{2}$ is 0.16 at 300 K, because of relatively large thermal conductivity, 68~mW/Kcm. However, most of this value comes from reducible lattice contribution. Thus, $ZT$ can be improved by reducing lattice thermal conductivity, e.g., by introducing a rattling unit into the inter-layer sites.Comment: 11 pages, 4 figures, to be published in Physical Review

Anomalous Hall Effect in Ferromagnetic Metals: Role of Phonons at Finite Temperature

The anomalous Hall effect in a multiband tight-binding model is numerically studied taking into account both elastic scattering by disorder and inelastic scattering by the electron-phonon interaction. The Hall conductivity is obtained as a function of temperature $T$, inelastic scattering rate $\gamma$, chemical potential $\mu$, and impurity concentration $x_{\rm imp}$. We find that the new scaling law holds over a wide range of these parameters; $-\sigma_{xy}= (\alpha \sigma_{xx0}^{-1} + \beta \sigma_{xx0}^{-2}) \sigma_{xx}^2 + b$, with $\sigma_{\mu \nu}$ ($\sigma_{\mu \nu 0}$) being the conductivity tensor (with only elastic scattering), which corresponds to the recent experimental observation [Phys. Rev. Lett. {\bf 103} (2009) 087206]. The condition of this scaling is examined. Also, it is found that the intrinsic mechanism depends on temperature under a resonance condition.Comment: 5 figure