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

Multiferroics, defined for those multifunctional materials in which two or more kinds of fundamental ferroicities coexist, have become one of the hottest topics of condensed matter physics and materials science in recent years. The coexistence of several order parameters in multiferroics brings out novel physical phenomena and offers possibilities for new device functions. The revival of research activities on multiferroics is evidenced by some novel discoveries and concepts, both experimentally and theoretically. In this review, we outline some of the progressive milestones in this stimulating field, especially for those single-phase multiferroics where magnetism and ferroelectricity coexist. First, we highlight the physical concepts of multiferroicity and the current challenges to integrate the magnetism and ferroelectricity into a single-phase system. Subsequently, we summarize various strategies used to combine the two types of order. Special attention is paid to three novel mechanisms for multiferroicity generation: (1) the ferroelectricity induced by the spin orders such as spiral and E-phase antiferromagnetic spin orders, which break the spatial inversion symmetry; (2) the ferroelectricity originating from the charge-ordered states; and (3) the ferrotoroidic system. Then, we address the elementary excitations such as electromagnons, and the application potentials of multiferroics. Finally, open questions and future research opportunities are proposed.

Multiferroicity: the coupling between magnetic and polarization orders

The ground-state structural and electronic properties of ferroelectric $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$ are calculated using density functional theory within the local spin-density approximation (LSDA) and the $\mathrm{LSDA}+U$ method. The crystal structure is computed to be rhombohedral with space group $R3c$, and the electronic structure is found to be insulating and antiferromagnetic, both in excellent agreement with available experiments. A large ferroelectric polarization of $90--100\phantom{\rule{0.3em}{0ex}}\ensuremath{\mu}\mathrm{C}∕{\mathrm{cm}}^{2}$ is predicted, consistent with the large atomic displacements in the ferroelectric phase and with recent experimental reports, but differing by an order of magnitude from early experiments. One possible explanation is that the latter may have suffered from large leakage currents. However, both past and contemporary measurements are shown to be consistent with the modern theory of polarization, suggesting that the range of reported polarizations may instead correspond to distinct switching paths in structural space. Modern measurements on well-characterized bulk samples are required to confirm this interpretation.

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First-principles study of spontaneous polarization in multiferroic Bi Fe O 3

Materials research has driven the development of modern nano-electronic devices. In particular, research in magnetic thin films has revolutionized the development of spintronic devices1,2 because identifying new magnetic materials is key to better device performance and design. Van der Waals crystals retain their chemical stability and structural integrity down to the monolayer and, being atomically thin, are readily tuned by various kinds of gate modulation3,4. Recent experiments have demonstrated that it is possible to obtain two-dimensional ferromagnetic order in insulating Cr2Ge2Te6 (ref. 5) and CrI3 (ref. 6) at low temperatures. Here we develop a device fabrication technique and isolate monolayers from the layered metallic magnet Fe3GeTe2 to study magnetotransport. We find that the itinerant ferromagnetism persists in Fe3GeTe2 down to the monolayer with an out-of-plane magnetocrystalline anisotropy. The ferromagnetic transition temperature, Tc, is suppressed relative to the bulk Tc of 205 kelvin in pristine Fe3GeTe2 thin flakes. An ionic gate, however, raises Tc to room temperature, much higher than the bulk Tc. The gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2 opens up opportunities for potential voltage-controlled magnetoelectronics7-11 based on atomically thin van der Waals crystals.

Gate-tunable Room-temperature Ferromagnetism in Two-dimensional Fe 3 GeTe 2

Transport properties of aliovalent-ion-doped BiFeO3 (BFO) thin films have been studied in order to identify the cause of high leakage currents Doping of 2at% Ti4+ ions increased the dc resistivity by more than three orders of magnitude In contrast, doping of 2+ ions such as Ni2+ reduced the dc resistivity by two orders of magnitude Current–voltage (I–V) characteristics indicated that the main conduction mechanism for pure and Ni2+ doped BFO was space charge limited, which was associated with the free-carriers trapped by the oxygen vacancies, whereas in the Ti4+ doped BFO, field-assisted ionic conduction was dominant

Greatly reduced leakage current and conduction mechanism in aliovalent-ion-doped BiFeO3

We show the thickness-dependent transition from metallic conduction to tunneling in three-dimensional (3D) Ag/Si/Ag nanojunctions through layer-by-layer electronic structure and quantum transport calculations. The transmission coefficients are calculated quantum mechanically within the framework of density functional theory in conjunction with nonequilibrium Green's function techniques. Thin junctions show nearly metallic character with no energy gap opening in Si layers due to the metal-induced interface states, and the transmission is independent of the stacking order of Si layers. An energy gap reemerges for Si layers deeply buried within thick junction, and the decay rate of transmission in this insulating region depends on the stacking order. Complex band analysis indicates that the decay of transmission is not determined by a single exponential constant but also depends on the available number of evanescent states. Calculating the electric resistance from the transmission coefficient requires a 3D generalization of the Landauer formula, which is not unique. We examine two approaches, the Landauer-B\"uttiker formula, with and without subtraction of the Sharvin resistance, and a semiclassical Boltzmann equation with boundary conditions defined by the transmission coefficients at the junction. We identify an empirical upper limit of $\ensuremath{\sim}0.05$ per channel in the transmission coefficient, below which the Landauer-B\"uttiker formula without the Sharvin resistance correction remains a good approximation. In the high transmission limit, the Landauer-B\"uttiker formula with Sharvin correction and the semiclassical Boltzmann method reach fair agreement.

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Comparative investigation of electronic transport across three-dimensional nanojunctions

We study via first-principles modeling and simulation two-dimensional spintronic junctions made of metal-organic frameworks consisting of two Mn-phthalocyanine ferromagnetic metal leads and semiconducting Ni-phthalocyanine channels of various lengths. These systems exhibit a large tunneling magnetoresistance ratio; the transmission functions of such junctions can be tuned using gate voltage by three orders of magnitude. We find that the origin of this drastic change lies in the orbital alignment and hybridization between the leads and the center electronic states. With physical insight into the observed on-off phenomenon, we predict a gate-controlled spin current switch based on two-dimensional crystallines and offer general guidelines for designing spin junctions using 2D materials.

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Tuning spin transport across two-dimensional organometallic junctions

We report complex band structure (CBS) calculations for the four late transition metal monoxides, MnO, FeO, CoO and NiO, in their paramagnetic phase. The CBS is obtained from density functional theory plus dynamical mean field theory (DMFT) calculations to take into account correlation effects. The so-called $\beta$ parameters, governing the exponential decay of the transmission probability in the non-resonant tunneling regime of these oxides, are extracted from the CBS. Different model constructions are examined in the DMFT part of the calculation. The calculated $\beta$ parameters provide theoretical estimation for the decay length in the evanescent channel, which would be useful for tunnel junction applications of these materials.

DFT+DMFT calculations of the band gap and the transmission decay rate for the transition metal monoxides MnO, FeO, CoO and NiO

Spin-dependent transport through a family of biphenyl-dithiolate molecules was investigated theoretically. Torsion angles ϕ between the two phenyl rings in these molecules can be chemically tuned. Calculated conductances of molecular junctions are proportional to cos2ϕ, but their magnetoresistances are nearly independent on ϕ. Calculation results indicate that resistances and magnetoresistances of molecular junctions can be engineered separately.

Control of conductance and magnetoresistance of molecular junctions

The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi two-dimensional systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current density utilizing gate voltages. In this work, we study theoretically vertical tunneling junctions that consist of a monolayer of photoswitchable aryl azobenzene molecules sandwiched between two sheets of graphene. Azobenzene molecules transform between trans and cis conformations upon photoexcitation, thus adding a second knob that enhances the control over physical properties of the junction. Using first-principles methods within the density functional framework, we perform simulations with the inclusion of field effects for both trans and cis configurations. We find that the interference of interface states resulting from molecule–graphene interactions at the Fermi energy introduces a dual-peak pattern in the transmission functions and dominates the transpor...

Yun-Peng Wang

Papers

Comparative investigation of electronic transport across three-dimensional nanojunctions

Tuning spin transport across two-dimensional organometallic junctions

DFT+DMFT calculations of the band gap and the transmission decay rate for the transition metal monoxides MnO, FeO, CoO and NiO

Control of conductance and magnetoresistance of molecular junctions

Multicontrol Over Graphene–Molecule Hetereojunctions