arXiv subjects

S. Sharma

Publications and source records attributed to S. Sharma.

At least 235 records · Page 13Linked to original sources

arXiv2011

Anisotropic Exchange Interaction between Non-magnetic Europium Cations in Eu_2O_3

The electronic structure of the cubic and (high pressure) hexagonal phases of Eu2O3 have been investigated by mean of full potential linearized augmented plane wave calculations, within the LDA+U method. For the cubic phase, the comparison between ferromagnetic and antiferromag- netic calculations shows that the exchange interaction is very weak and is therefore expected to have a negligible effect on the magnetic susceptibility. This is consistent with the experimental behavior of the susceptibility of solid solutions of Eu2O3 into A2O3 (A=Y, Lu, Sc). The calcu- lations performed for the high pressure hexagonal phase, on the other hand, show that there is an antiferromagnetic exchange interaction between nearest neighbor Eu ions, which should have a sizeable effect on the susceptibility. Our results allow us to discuss the existing theories.

cond-mat.str-el↗

arXiv2010

Theoretical Investigation of Optical Conductivity in Ba [Fe(1-x)Co(x)]2 As2

We report on theoretical calculations of the optical conductivity of Ba [Fe(1-x)Co(x)]2 As2, as obtained from density functional theory within the full potential LAPW method. A thorough comparison with experiment shows that we are able to reproduce most of the observed experimental features, in particular a magnetic peak located at about 0.2 eV which we ascribe to antiferromagnetic ordered magnetic stripes. We also predict a large in-plane anisotropy of this feature, which agrees very well with measurements on detwinned crystals. The effect of Co doping as well as the dependence of plasma frequency on the magnetic order is also investigated.

cond-mat.supr-con↗

arXiv2010

Electronic structure of turbostratic graphene

We explore the rotational degree of freedom between graphene layers via the simple prototype of the graphene twist bilayer, i.e., two layers rotated by some angle $θ$. It is shown that, due to the weak interaction between graphene layers, many features of this system can be understood by interference conditions between the quantum states of the two layers, mathematically expressed as Diophantine problems. Based on this general analysis we demonstrate that while the Dirac cones from each layer are always effectively degenerate, the Fermi velocity $v_F$ of the Dirac cones decreases as $θ\to 0^\circ$; the form we derive for $v_F(θ)$ agrees with that found via a continuum approximation in Phys. Rev. Lett., 99:256802, 2007. From tight binding calculations for structures with $1.47^\circ \le θ< 30^\circ$ we find agreement with this formula for $θ\gtrsim 5^\circ$. In contrast, for $θ\lesssim 5^\circ$ this formula breaks down and the Dirac bands become strongly warped as the limit $θ\to 0$ is approached. For an ideal system of twisted layers the limit as $θ\to0^\circ$ is singular as for $θ> 0$ the Dirac point is fourfold degenerate, while at $θ=0$ one has the twofold degeneracy of the $AB$ stacked bilayer. Interestingly, in this limit the electronic properties are in an essential way determined \emph{globally}, in contrast to the 'nearsightedness' [W. Kohn. Phys. Rev. Lett., 76:3168, 1996.] of electronic structure generally found in condensed matter.

cond-mat.mtrl-sci↗

arXiv2010

Static and Dynamical Susceptibility of LaO1-xFxFeAs

The mechanism of superconductivity and magnetism and their possible interplay have recently been under debate in pnictides. A likely pairing mechanism includes an important role of spin fluctuations and can be expressed in terms of the magnetic susceptibility chi. The latter is therefore a key quantity in the determination of both the magnetic properties of the system in the normal state, and of the contribution of spin fluctuations to the pairing potential. A basic ingredient to obtain chi is the independent-electron susceptibility chi0. Using LaO1-xFxFeAs as a prototype material, in this report we present a detailed ab-initio study of chi0(q,omega), as a function of doping and of the internal atomic positions. The resulting static chi0(q,0) is consistent with both the observed M-point related magnetic stripe phase in the parent compound, and with the existence of incommensurate magnetic structures predicted by ab-initio calculations upon doping.

cond-mat.supr-con↗

arXiv2009

Non-collinear spin-spiral phase for the uniform electron gas within Reduced-Density-Matrix-Functional Theory

The non-collinear spin-spiral density wave of the uniform electron gas is studied in the framework of Reduced-Density-Matrix-Functional Theory. For the Hartree-Fock approximation, which can be obtained as a limiting case of Reduced-Density-Matrix-Functional Theory, Overhauser showed a long time ago that the paramagnetic state of the electron gas is unstable with respect to the formation of charge or spin density waves. Here we not only present a detailed numerical investigation of the spin-spiral density wave in the Hartree-Fock approximation but also investigate the effects of correlations on the spin-spiral density wave instability by means of a recently proposed density-matrix functional.

cond-mat.str-el↗

arXiv2009

Why magnetism in CeO$_{1-x}$F$_x$FeAs and LaO$_{1-x}$F$_x$FeAs is different

Using state-of-the-art first-principles calculations we study the magnetic behaviour of CeOFeAs. We find the Ce layer moments oriented perpendicular to those of the Fe layers. An analysis of incommensurate magnetic structures reveals that the Ce-Ce magnetic coupling is rather weak with, however, a strong Fe-Ce coupling. Comparison of the origin of the tetragonal to orthorhombic structural distortion in CeOFeAs and LaOFeAs show marked differences; in CeOFeAs the distortion is stabilized by a lowering of spectral weight at the Fermi level, while in LaOFeAs by a reduction in magnetic frustration. Finally, we investigate the impact of electron doping upon CeOFeAs and show that while the ground state Fe moment remains largely unchanged by doping, the stability of magnetic order goes to zero at a doping that corresponds well to the vanishing of the Néel temperature.

cond-mat.supr-con↗

arXiv2009

Magnetic properties of LaO$_{1-x}$F$_x$FeAs

Using state-of-the-art first-principles calculations we have elucidated the complex magnetic and structural dependence of LaOFeAs upon doping. Our key findings are that (i) doping results in an orthorhombic ground state and (ii) there is a commensurate to incommensurate transition in the magnetic structure between $x=0.025$ and $x=0.04$. Our calculations further imply that in this system magnetic order persists up to the onset of superconductivity at the critical doping of $x=0.05$. Finally, our investigations of the undoped parent compound reveal an unusually pronounced dependence of the magnetic moment on details of the exchange-correlation (xc) functional used in the calculation. However, for all choices of xc functional an orthorhombic structure is found.

cond-mat.supr-con↗

arXiv2009

Multiband superconductivity in Pb, H under pressure and CaBeSi from {\it ab-initio} calculations

Superconductivity in Pb, H under extreme pressure and CaBeSi, in the framework of the density functional theory for superconductors, is discussed. A detailed analysis on how the electron-phonon and electron-electron interactions combine together to determine the superconducting gap and critical temperature of these systems is presented. Pb, H under pressure and CaBeSi are multigap superconductors. We will address the question under which conditions does a system exhibits this phenomenon. The presented results contribute to the understanding of multiband and anisotropic superconductivity, which has received a lot of attention since the discovery of MgB$_2$, and show how it is possible to describe the superconducting properties of real materials on a fully {\it ab-initio} basis.

cond-mat.supr-con↗

arXiv2008

Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas

An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the functional is assessed for the correlation and atomization energies of the molecules contained in the G2 set and for the correlation energy of the homogeneous electron gas. High accuracy is found for these two very different types of systems.

cond-mat.str-el↗

arXiv2008

Role of Coulomb interaction in the superconducting properties of CaC6 and H under pressure

Superconductivity in intercalated graphite CaC6 and H under extreme pressure, in the framework of superconducting density functional theory, is discussed. A detailed analysis on how the electron-phonon and electron-electron interactions combine together to determine the superconducting gap and critical temperature of these systems is presented. In particular, we discuss the effect on the calculated Tc of the anisotropy of the electron-phonon interaction and of the different approximations for screening the Coulomb repulsion. These results contribute to the understanding of multigap and anisotropic superconductivity, which has received a lot of attention since the discovery of MgB2, and show how it is possible to describe the superconducting properties of real materials on a fully ab-initio basis.

cond-mat.supr-con↗

arXiv2008

Reduced Density Matrix Functional for Many-Electron Systems

Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this produces more accurate results for both finite systems. Moreover, it captures the correct band gap behavior for conventional semiconductors as well as strongly correlated Mott insulators, where a gap is obtained in absence of any magnetic ordering.

cond-mat.mtrl-sci↗

arXiv2007

Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem

Popular density functionals for the exchange-correlation energy typically fail to reproduce the degeneracy of different ground states of open-shell atoms. As a remedy, functionals which explicitly depend on the current density have been suggested. We present an analysis of this problem by investigating functionals that explicitly depend on the Kohn-Sham orbitals. Going beyond the exact-exchange approximation by adding correlation in the form of the Colle-Salvetti functional we show how current-dependent terms enter the Colle-Salvetti expression and their relevance is evaluated. A very good description of the degeneracy of ground-states for atoms of the first and second row of the periodic table is obtained.

cond-mat.mtrl-sci↗

arXiv2007

Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co and Ni) and non-magnetic (Si and Ge) solids, the exact-exchange current-spin-density functional approach does not significantly improve the accuracy of the corresponding spin-density functional results.

cond-mat.mtrl-sci↗

arXiv2007

First-principles approach to Non-Collinear Magnetism: towards Spin-dynamics

A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective Kohn-Sham scalar potential and magnetic field are derived within the optimized effective potential (OEP) framework. With the example of a magnetically frustrated Cr monolayer it is shown that the resulting magnetization density exhibits much more non-collinear structure than standard calculations. Furthermore, a time-dependent generalization of the non-collinear OEP method is well suited for an ab-initio description of spin dynamics. We also show that the magnetic moments of solids Fe, Co and Ni are well reproduced.

cond-mat.mtrl-sci↗

arXiv2006

The population in the background of open clusters: Tracer of the Norma-Cygnus arm

We present colour-magnitude diagrams of open clusters, located in the range $112^\circ < l < 252^\circ$, manifesting stellar populations in the background of clusters. Some of the populations are found to be located beyond the Perseus arm and may be the part of Norma-Cygnus (outer) arm. The outer arm seems to be continued from $l\sim120^\circ$ to $l\sim235^\circ$. The background populations follow the downward warp of the Galactic plane around $l\sim240^\circ$.

astro-ph↗

arXiv2006

Multi-wavelength afterglow observations of the high redshift GRB 050730

GRB 050730 is a long duration high-redshift burst (z=3.967) discovered by Swift. The afterglow shows variability and is well monitored over a wide wavelength range. We present comprehensive temporal and spectral analysis of the afterglow of GRB 050730 including observations from the millimeter to X-rays. We use multi-wavelength afterglow data to understand the temporal and spectral decay properties with superimposed variability of this high redshift burst. Five telescopes were used to study the decaying afterglow of GRB 050730 in the B, V, r', R, i', I, J and K photometric pass bands. A spectral energy distribution was constructed at 2.9 hours post-burst in the K, J, I, R, V and B bands. X-ray data from the satellites Swift and XMM-Newton were used to study the afterglow evolution at higher energies. The early afterglow shows variability at early times and shows a steepening at ~0.1 days (8.6 ks) in the B, V, r', R, i', I, J and K passbands. The early afterglow light curve decayed with alpha_1 = -0.60+/-0.07 and alpha_2 = -1.71+/-0.06 based on R and I band data. A millimeter detection of the afterglow around 3 days after the burst shows an excess in comparison to predictions. The early X-ray light curve observed by Swift is complex and contains flares. At late times the X-ray light curve can be fit by a powerlaw alpha_x = -2.5+/-0.15 which is steeper than the optical light curve. A spectral energy distribution (SED) was constructed at \~2.9 hours after the burst. An electron energy index, p, of ~ 2.3 was calculated using the SED and the photon index from the X-ray afterglow spectra and indicates that the synchrotron cooling frequency nu_c is above observed frequencies.

astro-ph↗

arXiv2006

Wide Field CCD photometry around nine open clusters

In this paper we study the evolution of core and corona of nine open clusters using the projected radial density profiles derived from homogeneous CCD photometric data obtained through the 105-cm Kiso Schmidt telescope. The age and galactocentric distance of the target clusters varies from 16 Myr to 2000 Myr and 9 kpcto 10.8 kpc respectively. Barring Be 62, which is young open cluster, other clusters show a uniform reddening across the cluster region. The reddening in Be 62varies from $E(B-V)_{min}$= 0.70 mag to $E(B-V)_{max}$= 1.00 mag. The corona of six of the clusters in the present sample is found to be elongated, however on the basis of the present sample it is not possible to establish any correlation between the age and shape of the core. The elongated core in the case of young cluster Be 62 may reflect the initial conditions in the parental molecular cloud. The other results of the present study are (i) Core radius `$r_c$' and corona size $`r_{cn}$'/cluster radius $`r_{cl}$' are linearly correlated. (ii) The $r_c/r_{cn}/r_{cl}$ are linearly correlated with the number of stars in that region. (iii) In the age range 10-1000 Myr, the core and corona shrink with age. (iv) We find that in the galactocentric distance range 9 - 10 kpc, the core and corona/cluster extent of the clusters increase with the galactocentric distance.

astro-ph↗

arXiv2005

Magnetism in Exact Exchange Density Functional Theory

The magnetic properties of the intermetallic compound FeAl are investigated using exact exchange density functional theory. This is implemented within a state of the art all-electron full potential method. We find that FeAl is magnetic with a moment of 0.70 $μ_B$, close to the LSDA result of 0.69 $μ_B$. A comparison with the non-magnetic density of states with experimental negative binding energy result shows a much better agreement than any previous calculations. We attribute this to the fine details of the exchange field, in particular its asymmetry, which is captured very well with the orbital dependent exchange potential.

cond-mat.mtrl-sci↗