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

Among the variety of magnetic textures available in nature, antiferromagnetism is one of the most 'discrete' because of the exact cancellation of its staggered internal magnetization. It is therefore very challenging to probe. However, its insensitivity to external magnetic perturbations, together with the intrinsic sub-picosecond dynamics, make it very appealing for tomorrow's information technologies. Thus, it is essential to understand the microscopic mechanisms governing antiferromagnetic domains to achieve accurate manipulation and control. Using optical second-harmonic generation, a unique and laboratory-available tool, we succeeded in imaging with sub-micrometre resolution both electric and antiferromagnetic orders in the model multiferroic BiFeO3. We show here that antiferromagnetic domains can be manipulated with low power consumption, using sub-coercive electric fields and sub-picosecond light pulses. Interestingly, we also show that antiferromagnetic and ferroelectric domains can behave independently, thus revealing that magneto-electric coupling can lead to various arrangements of the two orders.

/pdf/multi-stimuli-manipulation-of-antiferromagnetic-domains-20893wb7mx.pdf

Multi-stimuli manipulation of antiferromagnetic domains assessed by second-harmonic imaging.

We present an optically induced remanent photostriction in BiFeO_{3}, resulting from the photovoltaic effect, which is used to modify the ferromagnetism of Ni film in a hybrid BiFeO_{3}/Ni structure. The 75% change in coercivity in the Ni film is achieved via optical and nonvolatile control. This photoferromagnetic effect can be reversed by static or ac electric depolarization of BiFeO_{3}. Hence, the strain dependent changes in magnetic properties are written optically, and erased electrically. Light-mediated straintronics is therefore a possible approach for low-power multistate control of magnetic elements relevant for memory and spintronic applications.

/pdf/optical-writing-of-magnetic-properties-by-remanent-36a4t09t4t.pdf

Optical Writing of Magnetic Properties by Remanent Photostriction.

Independently exchange biased subsystems can coexist in ferromagnet/antiferromagnet bilayers after various field-cooling protocols. We find well separated double hysteresis loops in FeF2∕Ni bilayers for intermediate cooling fields, while for small or large cooling fields a negatively or positively shifted single loop, respectively, are encountered. The antiferromagnet breaks into a bidomain state with opposite signs but equal magnitude of bias acting on the ferromagnet. This idea is supported by micromagnetic simulations. Experiments are presented, where thermally activated motion of these antiferromagnetic domain boundaries can be achieved.

Bidomain state in exchange biased FeF2∕Ni

Magneto-resistance is a physical effect of great fundamental and industrial interest since it is the basis for the magnetic field sensors used in computer read-heads and Magnetic Random Access Memories. As device dimensions are reduced, some important physical length scales for magnetism and electrical transport will soon be attained. Ultimately, there is a strong need to know if the physical phenomena responsible for magneto-resistance still hold at the atomic scale. Here, we show that the anisotropy of magneto-resistance is greatly enhanced in atomic size constrictions. We explain this physical effect by a change in the electronic density of states in the junction when the magnetization is rotated, as supported by our ab-initio calculations. This stems from the "spin-orbit coupling" mechanism linking the shape of the orbitals with the spin direction. This sensitively affects the conductance of atomic contacts which is determined by the overlap of the valence orbitals.

https://arxiv.org/pdf/cond-mat/0602298.pdf

Giant Anisotropic Magneto-Resistance in ferromagnetic atomic contacts

Independently exchange biased subsystems can coexist in FeF2/Ni bilayers after various field-cooling protocols. We find double hysteresis loops for intermediate cooling fields, while for small or large cooling fields a negatively or positively shifted single loop, respectively, are encountered. Both the subloops and the single loops have the same absolute value of the exchange bias field, mu_0 H_E = 0.09 T. This suggests that the antiferromagnet breaks into two magnetic subsystems with opposite signs but equal magnitude of bias acting on the ferromagnet. In this case the ferromagnet does not experience an average bias from the antiferromagnet but rather two independent subsystems ('bi-domain' state). This idea is confirmed by micromagnetic simulations including the effect of the antiferromagnet. We also present experiments, where thermally activated motion of these antiferromagnetic 'domain' boundaries can be achieved.

Michel Viret

Papers

Multi-stimuli manipulation of antiferromagnetic domains assessed by second-harmonic imaging.

Optical Writing of Magnetic Properties by Remanent Photostriction.

Bidomain state in exchange biased FeF2∕Ni

Giant Anisotropic Magneto-Resistance in ferromagnetic atomic contacts

Bi-domain state in the exchange bias system FeF2/Ni