Evaluation of Coulomb potential in a triclinic cell with periodic boundary conditions

Lekner and Sperb's work on the evaluation of Coulomb energy and forces under periodic boundary conditions is generalized that makes it possible to use a triclinic unit cell in simulations in 3D rather than just an orthorhombic cell. The expressions obtained are in a similar form as previously obtained by Lekner and Sperb for the especial case of orthorhombic cell

Effective way to sum over long range Coulomb potentials in two and three dimensions

I propose a method to calculate logarithmic interaction in two dimensions and coulomb interaction in three dimensions under periodic boundary conditions. This paper considers the case of a rectangular cell in two dimensions and an orthorhombic cell in three dimensions. Unlike the Ewald method, there is no parameter to be optimized, nor does it involve error functions, thus leading to the accuracy obtained. This method is similar in approach to that of Sperb [R. Sperb, Mol. Simulation, 22, 199 (1999).], but the derivation is considerably simpler and physically appealing. An important aspect of the proposed method is the faster convergence of the Green function for a particular case as compared to Sperb's work. The convergence of the sums for the most part of unit cell is exponential, and hence requires the calculation of only a few dozen terms. In a very simple way, we also obtain expressions for interaction for systems with slab geometries. Expressions for the Madelung constant of CsCl and NaCl are also obtained.Comment: To appear in Phy. Rev.

High field CdS detector for infrared radiation

New and highly sensitive method of detecting infrared irradiation makes possible solid state infrared detector which is more sensitive near room temperature than usual photoconductive low band gap semiconductor devices. Reconfiguration of high field domains in cadmium sulphide crystals provides basis for discovery

High field CdS detector for infrared radiation

An infrared radiation detector including a cadmium sulfide platelet having a cathode formed on one of its ends and an anode formed on its other end is presented. The platelet is suitably doped such that stationary high-field domains are formed adjacent the cathode when based in the negative differential conductivity region. A negative potential is applied to the cathode such that a high-field domain is formed adjacent to the cathode. A potential measuring probe is located between the cathode and the anode at the edge of the high-field domain and means are provided for measuring the potential at the probe whereby this measurement is indicative of the infrared radiation striking the platelet

Rotational Dynamics of Organic Cations in CH3NH3PbI3 Perovskite

Methylammonium lead iodide (CH3NH3PbI3) based solar cells have shown impressive power conversion efficiencies of above 20%. However, the microscopic mechanism of the high photovoltaic performance is yet to be fully understood. Particularly, the dynamics of CH3NH3+ cations and their impact on relevant processes such as charge recombination and exciton dissociation are still poorly understood. Here, using elastic and quasi-elastic neutron scattering techniques and group theoretical analysis, we studied rotational modes of the CH3NH3+ cation in CH3NH3PbI3. Our results show that, in the cubic (T > 327K) and tetragonal (165K < T < 327K) phases, the CH3NH3+ ions exhibit four-fold rotational symmetry of the C-N axis (C4) along with three-fold rotation around the C-N axis (C3), while in orthorhombic phase (T < 165K) only C3 rotation is present. Around room temperature, the characteristic relaxation times for the C4 rotation is found to be ps while for the C3 rotation ps. The -dependent rotational relaxation times were fitted with Arrhenius equations to obtain activation energies. Our data show a close correlation between the C4 rotational mode and the temperature dependent dielectric permittivity. Our findings on the rotational dynamics of CH3NH3+ and the associated dipole have important implications on understanding the low exciton binding energy and slow charge recombination rate in CH3NH3PbI3 which are directly relevant for the high solar cell performance

Vapor phase growth of group 3, 4, and 5 compounds by HCl transport of elements

Technique has been devised for vapor-phase epitaxial growth of group 3, 4, and 5 binary, ternary, or quaternary compounds by HCl transport of the constituent elements or dopants. Technique uses all the constituents of the alloy system in their elemental form. Transport of these elements by an HCl + H2 carrier gas facilitates their transport as subchlorides

Spin-lattice coupling mediated giant magnetodielectricity across the spin reorientation in Ca2FeCoO5

The structural, phonon, magnetic, dielectric, and magneto dielectric responses of the pure bulk Brownmillerite compound Ca2FeCoO5 are reported. This compound showed giant magneto dielectric response (10%-24%) induced by strong spin-lattice coupling across its spin reorientation transition (150-250 K). The role of two Debye temperatures pertaining to differently coordinated sites in the dielectric relaxations is established. The positive giant magneto-dielectricity is shown to be a direct consequence of the modulations in the lattice degrees of freedom through applied external field across the spin reorientation transition. Our study illustrates novel control of magneto-dielectricity by tuning the spin reorientation transition in a material that possess strong spin lattice coupling.Comment: 7 pages, 12 figure

Implementation of the DPM Monte Carlo code on a parallel architecture for treatment planning applications

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/135058/1/mp6691a.pd

STUDIES ON HIBISCUS CANNABINUS, HIBISCUS SABDARIFFA, AND CANNABINUS SATIVA PULP TO BE A SUBSTITUTE FOR SOFTWOOD PULP- PART 2: SAS-AQ AND NSSC-AQ DELIGNIFICATION PROCESSES

Hibiscus cannabinus, Cannabis sativa, and Hibiscus sabdariffa, fast growing productive annual plants, could provide fiber necessary to partially alleviate the world’s fiber deficit. The present study aimed at producing high yield pulp and the best mechanical strength properties with minimum impact on environment by SAS-AQ, and NSSC-AQ pulping processes. A total alkali of 13% (as Na2O), an alkali ratio of 0.80, and a Na2SO3 charge 11.70% (as Na2O) were found optimum to reduce maximum kappa number. A lower kappa number and good strength properties were achieved by increasing total alkali and Na2SO3 charge. SAS-AQ pulps showed good response towards CEHH bleaching. The NSSC-AQ pulping was conducted at a total alkali charge of 8% (as Na2O) by varying the ratio of sulphite-to-carbonate (100:0-0:100), and cooking time (60-120 min) at 1600C. A ratio of sulphite-to-carbonate 60:40 was suitable for corrugating medium (cooking time 60 min), while a ratio of sulphite-to-carbonate 70:30 showed better strength properties (longer cooking time)