Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without additional on-site Hubbard U term, hybrid-DFT, and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e_g tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise "noninteracting" TB parameters, and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.Comment: 30 pages, 7 figure

On the dynamics of Extrasolar Planetary Systems under dissipation. Migration of planets

We study the dynamics of planetary systems with two planets moving in the same plane, when frictional forces act on the two planets, in addition to the gravitational forces. The model of the general three-body problem is used. Different laws of friction are considered. The topology of the phase space is essential in understanding the evolution of the system. The topology is determined by the families of stable and unstable periodic orbits, both symmetric and non symmetric. It is along the stable families, or close to them, that the planets migrate when dissipative forces act. At the critical points where the stability along the family changes, there is a bifurcation of a new family of stable periodic orbits and the migration process changes route and follows the new stable family up to large eccentricities or to a chaotic region. We consider both resonant and non resonant planetary systems. The 2/1, 3/1 and 3/2 resonances are studied. The migration to larger or smaller eccentricities depends on the particular law of friction. Also, in some cases the semimajor axes increase and in other cases they are stabilized. For particular laws of friction and for special values of the parameters of the frictional forces, it is possible to have partially stationary solutions, where the eccentricities and the semimajor axes are fixed.Comment: Accepted in Celestial Mechanics and Dynamical Astronom

Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO

Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr, Nd, Sm, and Gd. Extended Hubbard Hamiltonians for five maximally localized Wannier orbitals per Fe are constructed dominantly from five-fold degenerate iron-3$d$ bands. They contain parameters for effective Coulomb and exchange interactions screened by the polarization of other electrons away from the Fermi level. The onsite Coulomb interaction estimated as 2.2-3.3 eV is compared with the transfer integrals between the nearest-neighbor Fe-3$d$ Wannier orbitals, 0.2-0.3 eV, indicating moderately strong electron correlation. The Hund's rule coupling is found to be 0.3-0.6 eV. The derived model offers a firm basis for further studies on physics of this family of materials. The effective models for As and P compounds turn out to have very similar screened interactions with slightly narrower bandwidth for the As compound.Comment: 5 pages, 3 figures, 1 table; to appear in J. Phys. Soc. Jpn. Vol. 77 No.9: Revised version contains corrected table values and discussions of quantitative accuracy of constrained random-phase approximatio

The GAPS Programme with HARPS-N at TNG. X. Differential abundances in the XO-2 planet hosting binary

Binary stars hosting exoplanets are a unique laboratory where chemical tagging can be performed to measure with high accuracy the elemental abundances of both stellar components, with the aim to investigate the formation of planets and their subsequent evolution. Here, we present a high-precision differential abundance analysis of the XO-2 wide stellar binary based on high resolution HARPS-N@TNG spectra. Both components are very similar K-dwarfs and host planets. Since they formed presumably within the same molecular cloud, we expect they should possess the same initial elemental abundances. We investigate if the presence of planets can cause some chemical imprints in the stellar atmospheric abundances. We measure abundances of 25 elements for both stars with a range of condensation temperature $T_{\rm C}=40-1741$ K, achieving typical precisions of $\sim 0.07$ dex. The North component shows abundances in all elements higher by $+0.067 \pm 0.032$ dex on average, with a mean difference of +0.078 dex for elements with $T_{\rm C} > 800$ K. The significance of the XO-2N abundance difference relative to XO-2S is at the $2\sigma$ level for almost all elements. We discuss the possibility that this result could be interpreted as the signature of the ingestion of material by XO-2N or depletion in XO-2S due to locking of heavy elements by the planetary companions. We estimate a mass of several tens of $M_{\oplus}$ in heavy elements. The difference in abundances between XO-2N and XO-2S shows a positive correlation with the condensation temperatures of the elements, with a slope of $(4.7 \pm 0.9) \times 10^{-5}$ dex K$^{-1}$, which could mean that both components have not formed terrestrial planets, but that first experienced the accretion of rocky core interior to the subsequent giant planets.Comment: 10 pages, 5 figures, accepted by Astronomy & Astrophysics. Numbering of the series change

Non-linear optical susceptibilities, Raman efficiencies and electrooptic tensors from first-principles density functional perturbation theory

The non-linear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbation theory. The approach is based on the 2n + 1 theorem applied to an electric-field-dependent energy functional. We report the expressions for the calculation of the non-linear optical susceptibilities, Raman scattering efficiencies and electrooptic coefficients. Different formulations of third-order energy derivatives are examined and their convergence with respect to the k-point sampling is discussed. We apply our method to a few simple cases and compare our results to those obtained with distinct techniques. Finally, we discuss the effect of a scissors correction on the EO coefficients and non-linear optical susceptibilities

Charging Induced Emission of Neutral Atoms from NaCl Nanocube Corners

Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generally constitutes a very endothermic process. However, the amount of energy required for emission is smaller for atoms located in less favorable positions, such as surface steps and kinks. For a corner ion in an alkali halide cube the binding is the weakest, so it should be easier to remove that atom, once it is neutralized. We carried out first principles density functional calculations and simulations of neutral and charged NaCl nanocubes, to establish the energetics of extraction of neutralized corner ions. Following hole donation (electron removal) we find that detachment of neutral Cl corner atoms will require a limited energy of about 0.8 eV. Conversely, following the donation of an excess electron to the cube, a neutral Na atom is extractable from the corner at the lower cost of about 0.6 eV. Since the cube electron affinity level (close to that a NaCl(100) surface state, which we also determine) is estimated to lie about 1.8 eV below vacuum, the overall energy balance upon donation to the nanocube of a zero energy electron from vacuum will be exothermic. The atomic and electronic structure of the NaCl(100) surface, and of the nanocube Na and Cl corner vacancies are obtained and analyzed as a byproduct.Comment: 16 pages, 2 table, 7 figure

Low thrust propulsion in a coplanar circular restricted four body problem

This paper formulates a circular restricted four body problem (CRFBP), where the three primaries are set in the stable Lagrangian equilateral triangle configuration and the fourth body is massless. The analysis of this autonomous coplanar CRFBP is undertaken, which identies eight natural equilibria; four of which are close to the smaller body, two stable and two unstable, when considering the primaries to be the Sun and two smaller bodies of the solar system. Following this, the model incorporates `near term' low-thrust propulsion capabilities to generate surfaces of articial equilibrium points close to the smaller primary, both in and out of the plane containing the celestial bodies. A stability analysis of these points is carried out and a stable subset of them is identied. Throughout the analysis the Sun-Jupiter-Asteroid-Spacecraft system is used, for conceivable masses of a hypothetical asteroid set at the libration point L4. It is shown that eight bounded orbits exist, which can be maintained with a constant thrust less than 1:5 10􀀀4N for a 1000kg spacecraft. This illustrates that, by exploiting low-thrust technologies, it would be possible to maintain an observation point more than 66% closer to the asteroid than that of a stable natural equilibrium point. The analysis then focusses on a major Jupiter Trojan: the 624-Hektor asteroid. The thrust required to enable close asteroid observation is determined in the simplied CRFBP model. Finally, a numerical simulation of the real Sun-Jupiter-624 Hektor-Spacecraft is undertaken, which tests the validity of the stability analysis of the simplied model

Combined approach of density functional theory and quantum Monte Carlo method to electron correlation in dilute magnetic semiconductors

We present a realistic study for electronic and magnetic properties in dilute magnetic semiconductor (Ga,Mn)As. A multi-orbital Haldane-Anderson model parameterized by density-functional calculations is presented and solved with the Hirsch-Fye quantum Monte Carlo algorithm. Results well reproduce experimental results in the dilute limit. When the chemical potential is located between the top of the valence band and an impurity bound state, a long-range ferromagnetic correlations between the impurities, mediated by antiferromagnetic impurity-host couplings, are drastically developed. We observe an anisotropic character in local density of states at the impurity-bound-state energy, which is consistent with the STM measurements. The presented combined approach thus offers a firm starting point for realistic calculations of the various family of dilute magnetic semiconductors.Comment: 5 pages, 4 figure

Coulomb Parameter U and Correlation Strength in LaFeAsO

First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the basis set used in calculations: when O-2p, As-4p, and Fe-3d orbitals and corresponding bands are included, computation results in U=3-4 eV, however, with the basis set restricted to Fe-3d orbitals and bands only, computation gives parameters corresponding to F^0=0.8 eV, J=0.5 eV. LDA+DMFT (the Local Density Approximation combined with the Dynamical Mean-Field Theory) calculation with this parameters results in weakly correlated electronic structure that is in agreement with X-ray experimental spectra