Ab initio calculation of spin fluctuation spectra using time dependent density functional perturbation theory, planewaves, and pseudopotentials

We present an implementation of time-dependent density functional perturbation theory for spin fluctuations, based on planewaves and pseudopotentials. We compute the dynamic spin susceptibility self-consistently by solving the time-dependent Sternheimer equation, within the adiabatic local density approximation to the exchange and correlation kernel. We demonstrate our implementation by calculating the spin susceptibility of representative elemental transition metals, namely bcc Fe, fcc Ni and bcc Cr. The calculated magnon dispersion relations of Fe and Ni are in agreement with previous work. The calculated spin susceptibility of Cr exhibits a soft-paramagnon instability, indicating the tendency of the Cr spins to condense in a incommensurate spin density wave phase, in agreement with experiment

First-principles study of multiferroic RbFe(MoO4_4)2_2

We have investigated the magnetic structure and ferroelectricity in RbFe(MoO$_4$)$_2$ via first-principles calculations. Phenomenological analyses have shown that ferroelectricity may arise due to both the triangular chirality of the magnetic structure, and through coupling between the magnetic helicity and the ferroaxial structural distortion. Indeed, it was recently proposed that the structural distortion plays a key role in stabilising the chiral magnetic structure itself. We have determined the relative contribution of the two mechanisms via \emph{ab-initio} calculations. Whilst the structural axiality does induce the magnetic helix by modulating the symmetric exchange interactions, the electric polarization is largely due to the in-plane spin triangular chirality, with both electronic and ionic contributions being of relativistic origin. At the microscopic level, we interpret the polarization as a secondary steric consequence of the inverse Dzyaloshinskii-Moriya mechanism and accordingly explain why the ferroaxial component of the electric polarization must be small

Orofacial muscles activity in children with swallowing dysfunction and removable functional appliances

Swallowing dysfunction is a frequent disorder among children and refers to an altered tongue posture and abnormal tongue movement during swallowing. Removable functional appliance is one of the treatments applied by dentistry to correct this disorder. The aim of this study was to evaluate any differences on orofacial muscles activity in children with swallowing dysfunction with and without removable functional appliances. 68 children were eligible for the study and divided into the orthodontic group (OG) and the no-orthodontic group (NO-OG). Both groups performed a dental occlusion-class evaluation, a swallowing function test and a myoscan analysis in order to measure perioral forces (i.e. tongue extension force, lip pressure, masseter contraction force). Our results showed a significant difference (P=0.02) between OG and NO-OG for the tongue extension force, whereas no significant differences (P>0.05) were found for the other parameters. Our findings suggest that children with swallowing dysfunction and removable functional appliance show orofacial muscles activity within the range of reference values (except for the lip pressure). However, we hypothesize that orthodontic treatment can achieve more effective results with integration of myofunctional therapy

Band Offsets at the Si/SiO2_2 Interface from Many-Body Perturbation Theory

We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO$_2$ interface. We examine the adequacy of the usual approximations in this context. We show that (i) the separate treatment of band-structure and potential lineup contributions, the latter being evaluated within density-functional theory, is justified, (ii) most plasmon-pole models lead to inaccuracies in the absolute quasiparticle corrections, (iii) vertex corrections can be neglected, (iv) eigenenergy self-consistency is adequate. Our theoretical offsets agree with the experimental ones within 0.3 eV

GW method with the self-consistent Sternheimer equation

We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations, and the noninteracting Green's function is evaluated by solving inhomogeneous linear systems. The frequency-dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the screened Coulomb interaction the calculations are performed along the imaginary axis, and the results are analytically continued to the real axis through Pade' approximants. As a proof of concept we implemented the proposed methodology within the empirical pseudopotential formalism and we validated our implementation using silicon as a test case. We examine the advantages and limitations of our method and describe promising future directions.Comment: 18 pages, 6 figure

Resummed Mass Distribution for Jets Initiated by Massive Quarks

We resum to all orders of perturbation theory the invariant mass distribution of jets initiated by massive quarks. We find that the inclusion of mass terms, in the N-moment space, results in the universal factor delta_N(Q^2;m^2), taking into account dead-cone effects in gluon emission, which multiplies the massless jet distribution function J_N(Q^2). The variable N is rescaled by the mass correction parameter r = m^2/Q^2 c l nu decay spectra or the inclusion of beauty mass effects in t --> b W decays, are briefly sketched

Comment on Resummation of Mass Distribution for Jets Initiated by Massive Quarks

We compute in the heavy quark effective theory the soft coefficient D_2 entering the resummation of next-to-next-to-leading threshold logarithms for jets initiated by a quark with a small mass compared to the hard scale of the process. We find complete agreement with a previous computation in full QCD. Contrary to our previous guess, this coefficient turns out to be different from that one entering heavy flavor decay or heavy flavor fragmentation.Comment: 5 pages, no figures; minor changes, references added, version accepted in Phys.Lett.

Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets

We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized non-orthogonal basis sets. Our approach does not require the explicit calculation of unoccupied electronic states, only uses two-center integrals, and has a theoretical scaling of order O(N^3). We demonstrate this method by comparing our calculations for silicon, germanium, diamond, and LiCl with reference planewaves calculations. We show that accuracy comparable to planewaves calculations can be achieved via a systematic optimization of the basis set.Comment: 6 pages, 3 figure