Magnetic ordering, electronic structure and magnetic anisotropy energy in the high-spin Mn10_{10} single molecule magnet

We report the electronic structure and magnetic ordering of the single molecule magnet [Mn$_{10}$O$_{4}$(2,2'-biphenoxide)$_{4}$Br$_{12}$]$^{4-}$ based on first-principles all-electron density-functional calculations. We find that two of the ten core Mn atoms are coupled antiferromagnetically to the remaining eight, resulting in a ferrimagnetic ground state with total spin S=13. The calculated magnetic anisotropy barrier is found to be 9 K in good agreement with experiment. The presence of the Br anions impact the electronic structure and therefore the magnetic properties of the 10 Mn atoms. However, the electric field due to the negative charges has no significant effect on the magnetic anisotropy.Comment: 4 pages, submitted to PR

A Review of Hybrid Manufacturing

In recent years the combination of laser-based Additive Manufacturing and Computer Numerical Controlled (CNC) machining has become increasingly popular, with several machine tool manufacturers exhibiting products based on different machine tool configurations. This technology, widely known as Hybrid Manufacturing, generally exploits Directed Energy Deposition processes using powder feedstock that is fed into a melt pool created by a laser. Although Directed Energy Deposition processes predate powder bed fusion Additive Manufacturing (at least in terms of coating and repair applications), commercialization of Hybrid Manufacturing systems is still very much in its infancy. However, they do offer clear advantages, combining a high deposition rate together with the accuracy and surface finish associated with machining. This paper presents the history of the development of Hybrid Manufacturing Systems (HMS), dating back from work undertaken in the mid 1990s through to the present day. The relative merits of different material deposition approaches are compared and some of the key technical challenges which remain are highlighted and discussed.Mechanical Engineerin

Coupling to haloform molecules in intercalated C60?

For field-effect-doped fullerenes it was reported that the superconducting transition temperature Tc is markedly larger for C60.2CHX_3 (X=Cl, Br) crystals, than for pure C60. Initially this was explained by the expansion of the volume per C60-molecule and the corresponding increase in the density of states at the Fermi level in the intercalated crystals. On closer examination it has, however, turned out to be unlikely that this is the mechanism behind the increase in Tc. An alternative explanation of the enhanced transition temperatures assumes that the conduction electrons not only couple to the vibrational modes of the C60-molecule, but also to the modes of the intercalated molecules. We investigate the possibility of such a coupling. We find that, assuming the ideal bulk structure of the intercalated crystal, both a coupling due to hybridization of the molecular levels, and a coupling via dipole moments should be very small. This suggests that the presence of the gate-oxide in the field-effect-devices strongly affects the structure of the fullerene crystal at the interface.Comment: 4 pages, 1 figure, to be published in PRB (rapid communication

Spherical Solutions due to the Exterior Geometry of a Charged Weyl Black Hole

Firstly we derive peculiar spherical Weyl solutions, using a general spherically symmetric metric due to a massive charged object with definite mass and radius. Afterwards, we present new analytical solutions for relevant cosmological terms, which appear in the metrics. Connecting the metrics to a new geometric definition of a charged Black Hole, we numerically investigate the effective potentials of the total dynamical system, considering massive and massless test particles, moving on such Black Holes.Comment: 8 pages, 5 figure

DFT calculation of the intermolecular exchange interaction in the magnetic Mn4_4 dimer

The dimeric form of the single-molecule magnet [Mn$_4$O$_3$Cl$_4$(O$_2$CEt)$_3$(py)$_3$]$_2$ recently revealed interesting phenomena: no quantum tunneling at zero field and tunneling before magnetic field reversal. This is attributed to substantial antiferromagnetic exchange interaction between different monomers. The intermolecular exchange interaction, electronic structure and magnetic properties of this molecular magnet are calculated using density-functional theory within generalized-gradient approximation. Calculations are in good agreement with experiment.Comment: 4 page

The algebra of adjacency patterns: Rees matrix semigroups with reversion

We establish a surprisingly close relationship between universal Horn classes of directed graphs and varieties generated by so-called adjacency semigroups which are Rees matrix semigroups over the trivial group with the unary operation of reversion. In particular, the lattice of subvarieties of the variety generated by adjacency semigroups that are regular unary semigroups is essentially the same as the lattice of universal Horn classes of reflexive directed graphs. A number of examples follow, including a limit variety of regular unary semigroups and finite unary semigroups with NP-hard variety membership problems.Comment: 30 pages, 9 figure

Velocity of sound in a Bose-Einstein condensate in the presence of an optical lattice and transverse confinement

We study the effect of the transverse degrees of freedom on the velocity of sound in a Bose-Einstein condensate immersed in a one-dimensional optical lattice and radially confined by a harmonic trap. We compare the results of full three-dimensional calculations with those of an effective 1D model based on the equation of state of the condensate. The perfect agreement between the two approaches is demonstrated for several optical lattice depths and throughout the full crossover from the 1D mean-field to the Thomas Fermi regime in the radial direction.Comment: final versio

Molecular structures and vibrations of neutral and anionic CuOx (x = 1-3,6) clusters

We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to describe the exchange-correlation effects. The vibrational stability of all clusters is examined on the basis of the vibrational frequencies. A structure with Cs symmetry is found to be the lowest-energy structure for CuO2, while a -shaped structure with C2v symmetry is the most stable structure for CuO3. For the larger CuO6 and CuO clusters, several competitive structures exist with structures containing ozonide units being higher in energy than those with O2 units. The infrared and Raman spectra are calculated for the stable optimal geometries. ~Comment: Uses Revtex4, (Better quality figures can be obtained from authors

Perturbative spectrum of Trapped Weakly Interacting Bosons in Two Dimensions

We study a trapped Bose-Einstein condensate under rotation in the limit of weak, translational and rotational invariant two-particle interactions. We use the perturbation-theory approach (the large-N expansion) to calculate the ground-state energy and the excitation spectrum in the asymptotic limit where the total number of particles N goes to infinity while keeping the total angular momentum L finite. Calculating the probabilities of different configurations of angular momentum in the exact eigenstates gives us a clear view of the physical content of excitations. We briefly discuss the case of repulsive contact interaction.Comment: Revtex, 10 pages, 1 table, to appear in Phys. Rev.

On the energy leakage of discrete wavelet transform

The energy leakage is an inherent deficiency of discrete wavelet transform (DWT) which is often ignored by researchers and practitioners. In this paper, a systematic investigation into the energy leakage is reported. The DWT is briefly introduced first, and then the energy leakage phenomenon is described using a numerical example as an illustration and its effect on the DWT results is discussed. Focusing on the Daubechies wavelet functions, the band overlap between the quadrature mirror analysis filters was studied and the results reveal that there is an unavoidable tradeoff between the band overlap degree and the time resolution for the DWT. The dependency of the energy leakage to the wavelet function order was studied by using a criterion defined to evaluate the severity of the energy leakage. In addition, a method based on resampling technique was proposed to relieve the effects of the energy leakage. The effectiveness of the proposed method has been validated by numerical simulation study and experimental study