Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe2_2

We investigate the charge density wave (CDW) instability in single and double layers, as well as in the bulk 2H-NbSe$_{2}$. We demonstrate that the density functional theory correctly describes the metallic CDW state in the bulk 2H-NbSe$_{2}$. We predict that both mono- and bilayer NbSe$_{2}$ undergo a CDW instability. However, while in the bulk the instability occurs at a momentum $\mathbf{q}_{CDW}\approx{2/3}\mathbf{\Gamma M}$, in free-standing layers it occurs at $\mathbf{q}_{CDW}\approx{1/2}\mathbf{\Gamma M}$. Furthermore, while in the bulk the CDW leads to a metallic state, in a monolayer the ground state becomes semimetallic, in agreement with recent experimental data. We elucidate the key role that an enhancement of the electron-phonon matrix element at $\mathbf{q}\approx\mathbf{q}_{CDW}$ plays in forming the CDW ground state.Comment: 4 pages 5 figure

All-electron magnetic response with pseudopotentials: NMR chemical shifts

A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the Projector Augmented Wave approach of Bloechl [P. E. Bloechl, Phys. Rev. B 50, 17953 (1994)] and the method of Mauri et al [F. Mauri, B.G. Pfrommer, and S.G. Louie, Phys. Rev. Lett. 77, 5300 (1996)]. The theory is successfully validated for molecules by comparison with a selection of quantum chemical results, and in periodic systems by comparison with plane-wave all-electron results for diamond.Comment: 25 pages, 4 tables, submitted to Physical Review

MODELLING OF POWDER FLOW IN ROTATIONAL MOULDING

Rotational moulding is a widely used technological process to obtain hollow plastic articles, in which polymer powders melt within a rotating mould. The first step in modelling the melting process is to analyse the kinematics of the powder in the rotating system. To this goal, a series of experimental observations was performed on a rotating cylinder partially filled with a powder (Sand X, average size 460 microns) with known physical characteristics (such as angles of repose and angles of approach). A phenomenological model was then developed, based on the assumption that the powder behaves as a Bingham-plastic fluid, obtaining theoretical predictions which were in good agreement with the experimental measurements

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques

Large scale quantum simulations: C_60 impacts on a semiconducting surface

We present tight binding molecular dynamics simulations of C_60 collisions on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140 atoms. The results of our simulations are in very good agreement with experiments performed under the same impact conditions. Furthermore our calculations provide a detailed characterization of the microscopic processes occuring during the collision, and allow the identification of three impact regimes, as a function of the fullerene incident energy. Finally, the study of the reactivity between the cluster and the surface gives insight into the deposition mechanisms of C_60 on semiconducting substrates

Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations

We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest descent algorithms while retaining their numerical cost per time step. Our damped dynamics has efficiency comparable to that of conjugate gradient methods in typical electronic minimization problems. Then, we analyse the factors that limit the size of the integration time step in approaches based on plane-wave expansions. The maximum allowed time step is dictated by the highest frequency components of the fictitious electronic dynamics. These can result either from the large wavevector components of the kinetic energy or from the small wavevector components of the Coulomb potential giving rise to the so called {\it charge sloshing} problem. We show how to eliminate large wavevector instabilities by adopting a preconditioning scheme that is implemented here for the first-time in the context of Car-Parrinello ab-initio molecular dynamics simulations of the ionic motion. We also show how to solve the charge-sloshing problem when this is present. We substantiate our theoretical analysis with numerical tests on a number of different silicon and carbon systems having both insulating and metallic character.Comment: RevTex, 9 figures available upon request, to appear in Phys. Rev.

Adiabatic and non-adiabatic phonon dispersion in a Wannier function approach

We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order perturbation of the electronic charge density and on the localization of the deformation potential in the Wannier function basis. This allows for calculation of phonon dispersion curves free from convergence issues related to Brillouin zone sampling. In addition our approach justify the use of the static screened potential in the calculation of the phonon linewidth due to decay in electron-hole pairs. We apply the method to the calculation of the phonon dispersion and electron-phonon coupling in MgB$_2$ and CaC$_6$. In both compounds we demonstrate the occurrence of several Kohn anomalies, absent in previous calculations, that are manifest only after careful electron and phonon momentum integration. In MgB$_2$, the presence of Kohn anomalies on the E$_{2g}$ branches improves the agreement with measured phonon spectra and affects the position of the main peak in the Eliashberg function. In CaC$_6$ we show that the non-adiabatic effects on in-plane carbon vibrations are not localized at zone center but are sizable throughout the full Brillouin zone. Our method opens new perspectives in large-scale first-principles calculations of dynamical properties and electron-phonon interaction.Comment: 18 pages, 8 figure

Spin torque, tunnel-current spin polarization and magnetoresistance in MgO magnetic tunnel junctions

We examine the spin torque (ST) response of magnetic tunnel junctions (MTJs) with ultra-thin MgO tunnel barrier layers to investigate the relationship between the spin-transfer torque and the tunnel magnetoresistance (TMR) under finite bias. We find that the spin torque per unit current exerted on the free layer decreases by less than 10% over a bias range where the TMR decreases by over 40%. We examine the implications of this result for various spin-polarized tunneling models and find that it is consistent with magnetic-state-dependent effective tunnel decay lengths.Comment: 4 pages, 3 figure

Ab-initio theory of NMR chemical shifts in solids and liquids

We present a theory for the ab-initio computation of NMR chemical shifts (sigma) in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and, with a super-cell technique, to non-periodic systems such as amorphous materials, liquids, or solids with defects. We have computed the hydrogen sigma for a set of free molecules, for an ionic crystal, LiH, and for a H-bonded crystal, HF, using density functional theory in the local density approximation. The results are in excellent agreement with experimental data.Comment: to appear in Physical Review Letter