Locating transition states using double-ended classical trajectories

In this paper we present a method for locating transition states and higher-order saddles on potential energy surfaces using double-ended classical trajectories. We then apply this method to 7- and 8-atom Lennard-Jones clusters, finding one previously unreported transition state for the 7-atom cluster and two for the 8-atom cluster.Comment: Journal of Chemical Physics, 13 page

Magnetization of La(2-x)Sr(x)NiO(4+ delta) (0 < x < 0.5) and observation of novel memory effects

We have studied the magnetization of a series of spin-charge ordered La(2-x)Sr(x)NiO(4+delta) single crystals with 0 < x < 0.5. For fields applied parallel to the ab plane there is a large irreversibility below a temperature T(F1) ~ 50 K and a smaller irreversibility that persists up to near the charge ordering temperature. We observed a novel memory effect in the thermo-remnant magnetization across the entire doping range. We found that these materials retain a memory of the temperature at which an external field was removed, and that there is a pronounced increase in the thermo-remnant magnetization when the system is warmed through a spin reorientation transition.Comment: 11 pages, 12 figure

Resistivity network and structural model of the oxide cathode for CRT application

In this paper, the electrical properties of oxide cathode and oxide cathode plus, supplied by LG Philips Displays, have been investigated in relation to different cathode activation regimes and methods. Oxide cathode activation treatment for different durations has been investigated. The formations of the compounds associated to the diffusion of reducing elements (Mg, Al, and W) to the Ni cap surface of oxide cathode were studied by a new suggestion method. Scanning electron microscopy (SEM) coupled with energy dispersive X-ray spectroscopy (EDX) was used as analytical techniques. Al, W, and Mg doping elements take place during heating to 1080 K (Ni-Brightness) under a rich controlled Ba–SrO atmosphere through an acceleration life test. The chemical transport of these elements was occurred mainly by the Ni cap grain boundary mechanism with significant pile-up of Mg compounds. Al and W show a superficial concentrations and distribution. A new structural and resistivity network model of oxide cathode plus are suggested. The new structural model shows a number of metallic and metallic oxide pathways are exist at the interface or extended through the oxide coating. The effective values of the resistances and the type of the equivalent circuit in the resistivity network model are temperature and activation time dependent.</p

Magnetic groundstate and Fermi surface of bcc Eu

Using spin-spiral technique within the full potential linearized augmented-plane-waves (LAPW) electronic structure method we investigate the magnon spectrum and N\'eel temperature of bcc Eu. Ground state corresponding to an incommensurate spin-spiral is obtained in agreement with experiment and previous calculations. We demonstrate that the magnetic coupling is primarily through the intra-atomic $f-s$ and $f-d$ exchange and Ruderman-Kittel-Kasuya-Yosida mechanism. We show that the existence of this spin-spiral is closely connected to a nesting feature of the Fermi surface which was not noticed before.Comment: 6 pages 8 figure

Magnetically Mediated Transparent Conductors: In2_2O3_3 doped with Mo

First-principles band structure investigations of the electronic, optical and magnetic properties of Mo-doped In$_2$O$_3$ reveal the vital role of magnetic interactions in determining both the electrical conductivity and the Burstein-Moss shift which governs optical absorption. We demonstrate the advantages of the transition metal doping which results in smaller effective mass, larger fundamental band gap and better overall optical transmission in the visible -- as compared to commercial Sn-doped In$_2$O$_3$. Similar behavior is expected upon doping with other transition metals opening up an avenue for the family of efficient transparent conductors mediated by magnetic interactions

Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters

Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of temperature are calculated by using the classical and path integral Monte Carlo methods combined with the parallel tempering technique. A modification in the phase change phenomena from the presence of impurity atoms and quantum effects is investigated.Comment: 14 pages, 13 figures. submitted to J. Chem. Phy

The Temperature Evolution of the Out-of-Plane Correlation Lengths of Charge-Stripe Ordered La(1.725)Sr(0.275)NiO(4)

The temperature dependence of the magnetic order of stripe-ordered La(1.725)Sr(0.275)NiO(4) is investigated by neutron diffraction. Upon cooling, the widths if the magnetic Bragg peaks are observed to broaden. The degree of broadening is found to be very different for l = odd-integer and l = even-integer magnetic peaks. We argue that the observed behaviour is a result of competition between magnetic and charge order.Comment: 3 figure