The suppression of superconductivity in Mn substituted MgCNi3_{3}

We report the effect of doping Mn in the isostructural MgCNi$_{3-x}$Mn$_{x}$ (x = 0-0.05) compounds. Magnetic susceptibility, resistivity, magneto-resistance, and specific heat studies show evidence of localized moments and Kondo effect in samples with x$\neq$0. The rapid suppression of superconductivity ($\sim$ -21K/at.% Mn) in these compounds is a consequence of pair breaking effects due to moment formation on Mn.Comment: 9 figures, Accepted for publication in Physical Review B, Added reference

Adaptive Resolution Molecular Dynamics Simulation: Changing the Degrees of Freedom on the Fly

We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially localized domains whereas a lower mesoscopic level of detail is sufficient for the rest of the system. Our method allows an on-the-fly interchange between a given molecule's atomic and coarse-grained level of description, enabling us to reach large length and time scales while spatially retaining atomistic details of the system. The new approach is tested on a model system of a liquid of tetrahedral molecules. The simulation box is divided into two regions: one containing only atomistically resolved tetrahedral molecules, the other containing only one particle coarse-grained spherical molecules. The molecules can freely move between the two regions while changing their level of resolution accordingly. The coarse-grained and the atomistically resolved systems have the same statistical properties at the same physical conditions.Comment: 17 pages, 11 figures, 5 table

Specific Heat of the Ca-Intercalated Graphite Superconductor CaC6_6

The superconducting state of Ca-intercalated graphite CaC6 has been investigated by specific heat measurements. The characteristic anomaly at the superconducting transition (Tc = 11.4 K) indicates clearly the bulk nature of the superconductivity. The temperature and magnetic field dependence of the electronic specific heat are consistent with a fully-gapped superconducting order parameter. The estimated electron-phonon coupling constant is lambda = 0.60 - 0.74 suggesting that the relatively high Tc of CaC6 can be explained within the weak-coupling BCS approach.Comment: 4 pages, 4 figs, submitted to Phys. Rev. Let

Lattice and polarizability mediated spin activity in EuTiO_3

EuTiO_3 is shown to exhibit novel strong spin-charge-lattice coupling deep in the paramagnetic phase. Its existence is evidenced by an, until now, unknown response of the paramagnetic susceptibility at temperatures exceeding the structural phase transition temperature T_S = 282K. The "extra" features in the susceptibility follow the rotational soft zone boundary mode temperature dependence above and below T_S. The theoretical modeling consistently reproduces this behavior and provides reasoning for the stabilization of the soft optic mode other than quantum fluctuations.Comment: 8 pages, 4 figure