Comparative study of cluster Ag17Cu2 by instantaneous normal mode analysis and by isothermal Brownian-type molecular dynamics simulation.

We perform isothermal Brownian-type molecular dynamics simulations to obtain the velocity autocorrelation function and its time Fourier-transformed power spectral density for the metallic cluster Ag(17)Cu(2). The temperature dependences of these dynamical quantities from T = 0 to 1500 K were examined and across this temperature range the cluster melting temperature T(m), which we define to be the principal maximum position of the specific heat is determined. The instantaneous normal mode analysis is then used to dissect the cluster dynamics by calculating the vibrational instantaneous normal mode density of states and hence its frequency integrated value I(j) which is an ensemble average of all vibrational projection operators for the jth atom in the cluster. In addition to comparing the results with simulation data, we look more closely at the entities I(j) of all atoms using the point group symmetry and diagnose their temperature variations. We find that I(j) exhibit features that may be used to deduce T(m), which turns out to agree very well with those inferred from the power spectral density and specific heat.

Understanding the correlation between orbital degree of freedom, lattice-striction and magneto-dielectric coupling in ferrimagnetic Mn1.5Cr1.5O4.

Dielectric anomaly observed in cubic Mn1.5Cr1.5O4around ferrimagnetic ordering temperature (TN) suggests a possible magneto-dielectric coupling in the system. This report confirms the presence of a weak but significant magneto-dielectric coupling in the system. Theab initiocalculations show a band gap of around 1.2 eV, with Fermi-level closer to the conduction band. The major features of conduction band nearest to the Fermi-level correspond todxzandd3z2-r2orbitals of Mn3+ion. Temperature-dependent neutron diffraction results show a rapid decay in structural parameters (lattice-striction and transition metal-oxygen bond length) aroundTN.We confirmed that these changes in structural parameters atTNare not related to structural transition but the consequences of orbital-ordering of Mn3+. The rapid decay in transition metal-oxygen bond length under internal magnetism of the system shows that magnetism could certainly manipulate the electric dipole moment and hence the dielectric constant of the system. Magneto-striction acts as a link between magnetic and dielectric properties.