Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

A ferroelectric crystal exhibits a stable and switchable electrical polarization that is manifested in the form of cooperative atomic displacements. A ferromagnetic crystal exhibits a stable and switchable magnetization that arises through the quantum mechanical phenomenon of exchange. There are very few 'multiferroic' materials that exhibit both of these properties, but the 'magnetoelectric' coupling of magnetic and electrical properties is a more general and widespread phenomenon. Although work in this area can be traced back to pioneering research in the 1950s and 1960s, there has been a recent resurgence of interest driven by long-term technological aspirations.

/pdf/multiferroic-and-magnetoelectric-materials-2fpof7uzog.pdf

Multiferroic and magnetoelectric materials

BiFeO3 is perhaps the only material that is both magnetic and a strong ferroelectric at room temperature. As a result, it has had an impact on the field of multiferroics that is comparable to that of yttrium barium copper oxide (YBCO) on superconductors, with hundreds of publications devoted to it in the past few years. In this Review, we try to summarize both the basic physics and unresolved aspects of BiFeO3 (which are still being discovered with several new phase transitions reported in the past few months) and device applications, which center on spintronics and memory devices that can be addressed both electrically and magnetically.

Physics and Applications of Bismuth Ferrite

State-of-the-art photovoltaics use high-purity, large-area, wafer-scale single-crystalline semiconductors grown by sophisticated, high-temperature crystal growth processes. We demonstrate a solution-based hot-casting technique to grow continuous, pinhole-free thin films of organometallic perovskites with millimeter-scale crystalline grains. We fabricated planar solar cells with efficiencies approaching 18%, with little cell-to-cell variability. The devices show hysteresis-free photovoltaic response, which had been a fundamental bottleneck for the stable operation of perovskite devices. Characterization and modeling attribute the improved performance to reduced bulk defects and improved charge carrier mobility in large-grain devices. We anticipate that this technique will lead the field toward synthesis of wafer-scale crystalline perovskites, necessary for the fabrication of high-efficiency solar cells, and will be applicable to several other material systems plagued by polydispersity, defects, and grain boundary recombination in solution-processed thin films.

/pdf/high-efficiency-solution-processed-perovskite-solar-cells-jmd7w75mq9.pdf

High-efficiency solution-processed perovskite solar cells with millimeter-scale grains

http://sces.phys.utk.edu/mostcited/mc1_1114.pdf

Colossal Magnetoresistant Materials: The Key Role of Phase Separation

Mixed-valence manganese oxides (R1-χAχ)MnO3 (R=rare-earth cation, A=alkali or alkaline earth cation), with a structure similar to that of perovskite CaTiO3, exhibit a rich variety of crystallographic, electronic and magnetic phases. Historically they led to the formulation of new physical concepts such as double exchange and the Jahn-Teller polaron. More recent work on thin films has revealed new phenomena, including colossal magnetoresistance near the Curie temperature, dense granular magnetoresistance and optically-induced magnetic phase transitions. This review gives an account of the literature on mixed-valence manganites, placing new results in the context of established knowledge of these materials, and other magnetic semiconductors. Issues addressed include the nature of the electronic ground states, the metal-insulator transition as a function of temperature, pressure and applied magnetic field, the electronic transport mechanisms, dielectric and magnetic polaron formation, magnetic localization, ...

Mixed-valence manganites

From an experimental point of view, room-temperature ferroelectricity in $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$ is raising many questions. Electric measurements made a long time ago on solid solutions of $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$ with $\mathrm{Pb}(\mathrm{Ti},\mathrm{Zr}){\mathrm{O}}_{3}$ indicate that a spontaneous electric polarization exists in $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$ below the Curie temperature ${T}_{C}=1143\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. Yet in most reported works, the synthesized samples are too conductive at room temperature to get a clear polarization loop in the bulk without any effects of extrinsic physical or chemical parameters. Surprisingly, up to now there has been no report of a $P(E)$ (polarization versus electric field) loop at room temperature on single crystals of $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$. We describe here our procedure to synthesize ceramics and to grow good quality sizeable single crystals by a flux method. We demonstrate that $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$ is indeed ferroelectric at room temperature through evidence by piezoresponse force microscopy and $P(E)$ loops. The polarization is found to be large, around $60\phantom{\rule{0.3em}{0ex}}\ensuremath{\mu}\mathrm{C}∕{\mathrm{cm}}^{2}$, a value that has only been reached in thin films. Magnetic measurements using a superconducting quantum interference device magnetometer and M\"ossbauer spectroscopy are also presented. The latter confirms the results of nuclear magnetic resonance measurements concerning the anisotropy of the hyperfine field attributed to the magnetic cycloidal structure.

Room-temperature coexistence of large electric polarization and magnetic order in Bi Fe O 3 single crystals

Electric polarization loops are measured at room temperature on highly pure BiFeO3 single crystals synthesized by a flux growth method. Because the crystals have a high electrical resistivity, the resulting low leakage currents allow the authors to measure a large spontaneous polarization in excess of 100μCcm−2, a value never reported in the bulk. During electric cycling, the slow degradation of the material leads to an evolution of the hysteresis curves eventually preventing full saturation of the crystals.

/pdf/very-large-spontaneous-electric-polarization-in-bifeo3-1b5sa4kbva.pdf

Very large spontaneous electric polarization in BiFeO3 single crystals at room temperature and its evolution under cycling fields

Bismuth ferrite, BiFeO3, is the only known room-temperature magnetic ferroelectric material. We demonstrate here, using neutron scattering measurements in high quality single crystals, that the antiferromagnetic and ferroelectric order parameters are intimately coupled. Initially in a single ferroelectric state, our crystals have a canted antiferromagnetic structure describing a unique cycloid. Under electrical poling, polarization reorientation induces a spin flop. We argue here that the coupling between the two orders may be stronger in the bulk than in thin films where the cycloid is absent.

Electric-field-induced spin flop in BiFeO3 single crystals at room temperature.

We report on a comparative study of spin Hall related effects and magnetoresistance in YIG$|$Pt and YIG$|$Ta bilayers. These combined measurements allow to estimate the characteristic transport parameters of both Pt and Ta layers juxtaposed to yttrium iron garnet (YIG): the spin mixing conductance ${G}_{\ensuremath{\uparrow}\ensuremath{\downarrow}}$ at the YIG$|$normal metal interface, the spin Hall angle ${\ensuremath{\Theta}}_{\mathrm{SH}}$, and the spin diffusion length ${\ensuremath{\lambda}}_{\mathrm{sd}}$ in the normal metal. The inverse spin Hall voltages generated in Pt and Ta by the pure spin current pumped from YIG excited at resonance confirm the opposite signs of spin Hall angles in these two materials. Moreover, from the dependence of the inverse spin Hall voltage on the Ta thickness, we extract the spin diffusion length in Ta, found to be ${\ensuremath{\lambda}}_{\mathrm{sd}}^{\mathrm{Ta}}=1.8\ifmmode\pm\else\textpm\fi{}0.7$ nm. Both the YIG$|$Pt and YIG$|$Ta systems display a similar variation of resistance upon magnetic field orientation, which can be explained in the recently developed framework of spin Hall magnetoresistance.

Michel Viret

Papers

Mixed-valence manganites

Room-temperature coexistence of large electric polarization and magnetic order in Bi Fe O 3 single crystals

Very large spontaneous electric polarization in BiFeO3 single crystals at room temperature and its evolution under cycling fields

Electric-field-induced spin flop in BiFeO3 single crystals at room temperature.

Comparative measurements of inverse spin Hall effects and magnetoresistance in YIG/Pt and YIG/Ta