Structural, electronic and elastic properties of RERu2 (RE = Pr, Nd and Sm) Laves phase compounds

Bonding nature, structural, electronic, magnetic and elastic properties of RERu2 (RE = Pr, Nd and Sm) Laves phase compounds have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory. The LSDA and LSDA+U approach has been used to get accurate results because of the presence of the highly localized 4f electron of RE (RE = Pr, Nd and Sm) atoms. The calculated lattice parameters and magnetic moments are in good agreement with available experimental results. The electronic and bonding properties have been resolved in terms of band structures, DOS, Fermi surfaces and charge density difference plots, which confirm their metallic character. From the charge density difference plots it has been observed that these compounds show mixed covalent-ionic bonding nature simultaneously and metallic bonding is also present. The mechanical properties and Debye temperature have been predicted from the calculated elastic constants. The ductility of these Laves phase compounds have been predicted in accordance with Pugh’s criteria

Fluid-fluid phase separation in hard spheres with a bimodal size distribution

The effect of polydispersity on the phase behaviour of hard spheres is examined using a moment projection method. It is found that the Boublik-Mansoori-Carnahan-Starling-Leland equation of state shows a spinodal instability for a bimodal distribution if the large spheres are sufficiently polydisperse, and if there is sufficient disparity in mean size between the small and large spheres. The spinodal instability direction points to the appearance of a very dense phase of large spheres.Comment: 7 pages, 3 figures, moderately REVISED following referees' comments (original was 4 pages, 3 postscript figures

Dynamics of diluted magnetic semiconductors from atomistic spin dynamics simulations: Mn doped GaAs as a case study

The dynamical behavior of the magnetism of diluted magnetic semiconductors (DMS) has been investigated by means of atomistic spin dynamics simulations. The conclusions drawn from the study are argued to be general for DMS systems in the low concentration limit, although all simulations are done for 5% Mn-doped GaAs with various concentrations of As antisite defects. The magnetization curve, $M(T)$, and the Curie temperature $T_C$ have been calculated, and are found to be in good correspondence to results from Monte Carlo simulations and experiments. Furthermore, equilibrium and non-equilibrium behavior of the magnetic pair correlation function have been extracted. The dynamics of DMS systems reveals a substantial short ranged magnetic order even at temperatures at or above the ordering temperature, with a non-vanishing pair correlation function extending up to several atomic shells. For the high As antisite concentrations the simulations show a short ranged anti-ferromagnetic coupling, and a weakened long ranged ferromagnetic coupling. For sufficiently large concentrations we do not observe any long ranged ferromagnetic correlation. A typical dynamical response shows that starting from a random orientation of moments, the spin-correlation develops very fast ($\sim$ 1ps) extending up to 15 atomic shells. Above $\sim$ 10 ps in the simulations, the pair correlation is observed to extend over some 40 atomic shells. The autocorrelation function has been calculated and compared with ferromagnets like bcc Fe and spin-glass materials. We find no evidence in our simulations for a spin-glass behaviour, for any concentration of As antisites. Instead the magnetic response is better described as slow dynamics, at least when compared to that of a regular ferromagnet like bcc Fe.Comment: 24 pages, 15 figure

First-principles calculations of exchange interactions, spin waves, and temperature dependence of magnetization in inverse-Heusler-based spin gapless semiconductors

Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless semiconductor (SGS) compounds Mn$_2$CoAl, Ti$_2$MnAl, Cr$_2$ZnSi, Ti$_2$CoSi and Ti$_2$VAs. We find that their magnetic behavior is similar to the half-metallic ferromagnetic full-Heusler alloys, i.e., the intersublattice exchange interactions play an essential role in the formation of the magnetic ground state and in determining the Curie temperature, $T_\mathrm{c}$. All compounds, except Ti$_2$CoSi possess a ferrimagnetic ground state. Due to the finite energy gap in one spin channel, the exchange interactions decay sharply with the distance, and hence magnetism of these SGSs can be described considering only nearest and next-nearest neighbor exchange interactions. The calculated spin-wave dispersion curves are typical for ferrimagnets and ferromagnets. The spin-wave stiffness constants turn out to be larger than those of the elementary 3$d$-ferromagnets. Calculated exchange parameters are used as input to determine the temperature dependence of the magnetization and $T_\mathrm{c}$ of the SGSs. We find that the $T_\mathrm{c}$ of all compounds is much above the room temperature. The calculated magnetization curve for Mn$_2$CoAl as well as the Curie temperature are in very good agreement with available experimental data. The present study is expected to pave the way for a deeper understanding of the magnetic properties of the inverse-Heusler-based SGSs and enhance the interest in these materials for application in spintronic and magnetoelectronic devices.Comment: Accepted for publ;ication in Physical Review

Excited hadrons as a signal for quark-gluon plasma formation

At the quark-hadron transition, when quarks get confined to hadrons, certain orbitally excited states, namely those which have excitation energies above the respective $L = 0$ states of the same order as the transition temperature $T_c$, may form easily because of thermal velocities of quarks at the transition temperature. We propose that the ratio of multiplicities of such excited states to the respective $L = 0$ states can serve as an almost model independent signal for the quark-gluon plasma formation in relativistic heavy-ion collisions. For example, the ratio $R^*$ of multiplicities of $D_{SJ}^{*\pm}(2317)(J^P = 0^+)$ and $D_S^{*\pm}(2112)(J^P = 1^-)$ when plotted with respect to the center of mass energy of the collision $\sqrt{s}$ (or vs. centrality/number of participants), should show a jump at the value of $\sqrt{s}$ beyond which the QGP formation occurs. This should happen irrespective of the shape of the overall plot of $R^*$ vs. $\sqrt{s}$. Recent data from RHIC on $\Lambda^*/\Lambda$ vs. N$_{part}$ for large values of N$_{part}$ may be indicative of such a behavior, though there are large error bars. We give a list of several other such candidate hadronic states.Comment: 19 pages, RevTex, no figures, minor change