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A fully predictive Kinetic Collective Model using first principles phonon spectra and relaxation times is presented. Thermal conductivity values obtained for Si, Ge, C (diamond) and GaAs in a wide range of sizes and temperatures have good agreement with experimental data without the use of any fitting parameter. This validation of the model open the door to discuss how the precise combination of kinetic and collective contributions to heat transport could provide a useful framework to interpret recent complex experiments displaying non-Fourier behavior., Comment: 5 pages, 5 figures

Several hitherto unexplained features of thermal conductivity in group IV materials, such as the change in the slope as a function of sample size for pure vs. alloyed samples and the fast decay in thermal conductivity for low impurity concentration, are described in terms of a transition from a collective to kinetic regime in phonon transport. We show that thermal transport in pure bulk silicon samples is mainly collective, and that impurity/alloy and boundary scattering are responsible for the destruction of this regime with an associated strong reduction in thermal conductivity, leaving kinetic transport as the only one allowed when those resistive scattering mechanisms are dominant.

The direct solution of the many-particle Schr\"odinger equation is computationally inaccessible for more than very few electrons. In order to surpass this limitation, one of the authors [X. Oriols, Phys. Rev. Lett. 2007, 98 (066803)] has recently proposed a new model to study electron-electron correlations from Bohm trajectories associated to time-dependent wave-packets solutions of pseudo single-particle Schr\"odinger equations. In the aforementioned paper only the orbital exchange interaction is considered assuming that all electrons have the same spin orientation. Then, the many-particle wave function is a complex Slater determinant of the single-particle wave-packets. In the present work the previous formalism is extended to study many-particle wave functions where the electrons have different spin orientations.The main difficulty to treat N different electron spin orientations with time-dependent wave-packets is that one must study all the possible N!N! products of permutations among spin states. To overcome this computationally inaccessible problem, in this article the total wave function is treated as a separated product of two many-particle wave functions, the first with spin up and the second with spin down. In order to numerically justify this approximation, the Bohm velocity in different antisymmetric total wave-function scenarios is computed. The computational results confirms the accurate validity of our approximation under a large number of cases., Comment: 9 pages, 6 figures

Following Ref. [Oriols X 2007 Phys. Rev. Lett., 98 066803], an algorithm to deal with the exchange interaction in non-separable quantum systems is presented. The algorithm can be applied to fermions or bosons and, by construction, it exactly ensures that any observable is totally independent from the interchange of particles. It is based on the use of conditional Bohmian wave functions which are solutions of single-particle pseudo-Schr\"odinger equations. The exchange symmetry is directly defined by demanding symmetry properties of the quantum trajectories in the configuration space with a universal algorithm, rather than through a particular exchange-correlation functional introduced into the single-particle pseudo-Schr\"odinger equation. It requires the computation of N^2 conditional wave functions to deal with N identical particles. For separable Hamiltonians, the algorithm reduces to the standard Slater determinant for fermions, or permanent for bosons. A numerical test for a two-particle system, where exact solutions for non-separable Hamiltonians are computationally accessible, is presented. The numerical viability of the algorithm for quantum electron transport (in a far-from equilibrium time-dependent open system) is demonstrated by computing the current and fluctuations in a nano-resistor, with exchange and Coulomb interactions among electrons., Comment: 31 pages, 15 figures

We report on a new computational model to efficiently simulate carbon nanotubebased field effect transistors (CNT-FET). In the model, a central region is formed by a semiconducting nanotube that acts as the conducting channel, surrounded by a thin oxide layer and a metal gate electrode. At both ends of the semiconducting channel, two semi-infinite metallic reservoirs act as source and drain contacts. The current-voltage characteristics are computed using the Landauer formalism, including the effect of the Schottky barrier physics. The main operational regimes of the CNT-FET are described, including thermionic and tunnel current components, capturing ambipolar conduction, multichannel ballistic transport and electrostatics dominated by the nanotube capacitance. The calculations are successfully compared to results given by more sophisticated methods based on non-equilibrium Green's function formalism (NEGF)., Comment: 22 pages, 9 figures

We have developed a method to systematically compute the form of Rashba- and Dresselhaus-like contributions to the spin Hamiltonian of heterostructures to an arbitrary order in the wavevector k. This is achieved by using the double group representations to construct general symmetry-allowed Hamiltonians with full spin-orbit effects within the tight-binding formalism. We have computed full-zone spin Hamiltonians for [001]-, [110]- and [111]-grown zinc blende heterostructures (D_{2d},C_{4v},C_{2v},C_{3v} point group symmetries), which are commonly used in spintronics. After an expansion of the Hamiltonian up to third order in k, we are able to obtain additional terms not found previously. The present method also provides the matrix elements for bulk zinc blendes (T_d) in the anion/cation and effective bond orbital model (EBOM) basis sets with full spin-orbit effects., Comment: v1: 11 pages, 3 figures, 8 tables

We apply the D'yakonov-Perel' (DP) formalism to [111]-grown zincblende quantum wells (QWs) to compute the spin lifetimes of electrons in the two-dimensional electron gas. We account for both bulk and structural inversion asymmetry (Rashba) effects. We see that, under certain conditions, the spin splitting vanishes to first order in k, which effectively suppresses the DP spin relaxation mechanism for all spin components. We predict extended spin lifetimes as a result, giving rise to the possibility of enhanced spin storage. We also study [110]-grown QWs, where the effect of structural inversion asymmetry is to augment the spin relaxation rate of the component perpendicular to the well. We derive analytical expressions for the spin lifetime tensor and its proper axes, and see that they are dependent on the relative magnitude of the BIA- and SIA-induced splittings., Comment: v1: 5 pages, 2 figures, submitted to PRL v2: added 1 figure and supporting content, PRB format

We have developed an 8-band Effective Mass Approximation model that describes the zero field spin splitting in the band structure of zincblende heterostructures due to bulk inversion asymmetry (BIA). We have verified that our finite difference Hamiltonian transforms in almost all situations according to the true $D_{2d}$ or $C_{2v}$ symmetry of [001] heterostructures. This makes it a computationally efficient tool for the accurate description of the band structure of heterostructures for spintronics. We first compute the band structure for an AlSb/GaSb/AlSb quantum well (QW), which presents only BIA, and delineate its effects. We then use our model to find the band structure of an AlSb/InAs/GaSb/AlSb QW and the relative contribution of structural and bulk inversion asymmetry to the spin splitting. We clarify statements about the importance of these contributions and conclude that, even for our small gap QW, BIA needs to be taken into account for the proper description of the band structure., Comment: 14 pages, 15 figures, 6 tables

The injection of spin polarized electrons from ferromagnetic metals (Fe and Co) into gallium nitride (GaN) via scanning tunneling microscopy (STM) is demonstrated. Electrons from STM tips are injected into the semiconductor. Net circular polarization of the emitted light is observed, which changes sign on reversal of the magnetization of the tip. The polarization is found to be in qualitative agreement with that expected from considerations based on the splitting of the valence bands due to spin-orbit coupling and the crystal field splitting corresponding to the wurtzite structure, and the magnitude of the spin polarization from the ferromagnetic metal. We find a lower bound for the spin injection efficiency of 25%, corresponding to a net spin polarization in the semiconductor of 10%. This is the largest reported value for a room temperature measurement of spin injection into semiconductors in air.