There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

Spintronics, or spin electronics, involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. This article reviews the current status of this subject, including both recent advances and well-established results. The primary focus is on the basic physical principles underlying the generation of carrier spin polarization, spin dynamics, and spin-polarized transport in semiconductors and metals. Spin transport differs from charge transport in that spin is a nonconserved quantity in solids due to spin-orbit and hyperfine coupling. The authors discuss in detail spin decoherence mechanisms in metals and semiconductors. Various theories of spin injection and spin-polarized transport are applied to hybrid structures relevant to spin-based devices and fundamental studies of materials properties. Experimental work is reviewed with the emphasis on projected applications, in which external electric and magnetic fields and illumination by light will be used to control spin and charge dynamics to create new functionalities not feasible or ineffective with conventional electronics.

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Spintronics: Fundamentals and applications

We present a comprehensive, up-to-date compilation of band parameters for the technologically important III–V zinc blende and wurtzite compound semiconductors: GaAs, GaSb, GaP, GaN, AlAs, AlSb, AlP, AlN, InAs, InSb, InP, and InN, along with their ternary and quaternary alloys. Based on a review of the existing literature, complete and consistent parameter sets are given for all materials. Emphasizing the quantities required for band structure calculations, we tabulate the direct and indirect energy gaps, spin-orbit, and crystal-field splittings, alloy bowing parameters, effective masses for electrons, heavy, light, and split-off holes, Luttinger parameters, interband momentum matrix elements, and deformation potentials, including temperature and alloy-composition dependences where available. Heterostructure band offsets are also given, on an absolute scale that allows any material to be aligned relative to any other.

Band parameters for III–V compound semiconductors and their alloys

In the past ten years we have witnessed a revival of, and subsequent rapid expansion in, the research on zinc oxide (ZnO) as a semiconductor. Being initially considered as a substrate for GaN and related alloys, the availability of high-quality large bulk single crystals, the strong luminescence demonstrated in optically pumped lasers and the prospects of gaining control over its electrical conductivity have led a large number of groups to turn their research for electronic and photonic devices to ZnO in its own right. The high electron mobility, high thermal conductivity, wide and direct band gap and large exciton binding energy make ZnO suitable for a wide range of devices, including transparent thin-film transistors, photodetectors, light-emitting diodes and laser diodes that operate in the blue and ultraviolet region of the spectrum. In spite of the recent rapid developments, controlling the electrical conductivity of ZnO has remained a major challenge. While a number of research groups have reported achieving p-type ZnO, there are still problems concerning the reproducibility of the results and the stability of the p-type conductivity. Even the cause of the commonly observed unintentional n-type conductivity in as-grown ZnO is still under debate. One approach to address these issues consists of growing high-quality single crystalline bulk and thin films in which the concentrations of impurities and intrinsic defects are controlled. In this review we discuss the status of ZnO as a semiconductor. We first discuss the growth of bulk and epitaxial films, growth conditions and their influence on the incorporation of native defects and impurities. We then present the theory of doping and native defects in ZnO based on density-functional calculations, discussing the stability and electronic structure of native point defects and impurities and their influence on the electrical conductivity and optical properties of ZnO. We pay special attention to the possible causes of the unintentional n-type conductivity, emphasize the role of impurities, critically review the current status of p-type doping and address possible routes to controlling the electrical conductivity in ZnO. Finally, we discuss band-gap engineering using MgZnO and CdZnO alloys.

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Fundamentals of zinc oxide as a semiconductor

A model to explain the observed low transverse mobility in GaN by scattering of electrons at charged dislocation lines is proposed. Filled traps along threading dislocation lines act as Coulomb scattering centers. The statistics of trap occupancy at different doping levels are investigated. The theoretical transverse mobility from Coulomb scattering at charged traps is compared to experimental data. Due to the repulsive potential around the charged dislocation lines, electron transport parallel to the dislocations is unaffected by the scattering at charged dislocation lines.

Scattering of electrons at threading dislocations in GaN

We report the growth of InGaN thick films and InGaN/GaN double heterostructures by molecular beam epitaxy at the substrate temperatures 700–800 °C, which is optimal for the growth of GaN. X-ray diffraction and optical absorption studies show phase separation of InN for InxGal−xN thick films with x>0.3. On the other hand, InxGal−xN/GaN double heterostructures show no evidence of phase separation within the detection capabilities of our methods. These observations were accounted for using Stringfellow’s model on phase separation, which gives a critical temperature for miscibility of the GaN–InN system equal to 2457 K.

Phase separation in InGaN thick films and formation of InGaN/GaN double heterostructures in the entire alloy composition

The lateral transport in GaN films produced by electron cyclotron resonance plasma-assisted molecular beam epitaxy doped n type with Si to the levels of 1015–1020 cm−3 was investigated. The room temperature electron mobility versus carrier concentration was found to follow a family of bell-shaped curves consistent with a recently proposed model of scattering by charged dislocations. The mechanism of this scattering was investigated by studying the temperature dependence of the carrier concentration and electron mobility. It was found that in the low carrier concentration region (<1017 cm−3), the electron mobility is thermally activated with an activation energy half of that of carrier concentration. This is in agreement with the prediction of the dislocation model.

The role of dislocation scattering in n-type GaN films

GaN films have been epitaxially grown onto (001) Si by electron cyclotron resonance microwave‐plasma‐assisted molecular‐beam epitaxy, using a two‐step growth process, in which a GaN buffer is grown at relatively low temperatures and the rest of the film is grown at higher temperatures. This method of film growth was shown to lead to good single‐crystalline β‐GaN and to promote lateral growth resulting in smooth surface morphology. The full width at half‐maximum of the x‐ray rocking curve in the best case was found to be 60 min. Optical‐absorption measurements indicate that the band gap of β‐GaN is 3.2 eV and the index of the refraction below the absorption edge is 2.5. Conductivity measurements indicate that the films may have a carrier concentration below 1017 cm−3.

Epitaxial growth and characterization of zinc‐blende gallium nitride on (001) silicon

Zinc blende and wurtzitic GaN films have been epitaxially grown onto (001)Si by electron cyclotron resonance microwave plasma‐assisted molecular beam epitaxy, using a two‐step growth process. In this process a thin buffer layer is grown at relatively low temperatures followed by a higher temperature growth of the rest of the film. GaN films grown on a single crystalline GaN buffer have the zinc blende structure, while those grown on a polycrystalline or amorphous buffer have the wurtzitic structure.

Theodore D. Moustakas

Papers

Scattering of electrons at threading dislocations in GaN

Phase separation in InGaN thick films and formation of InGaN/GaN double heterostructures in the entire alloy composition

The role of dislocation scattering in n-type GaN films

Epitaxial growth and characterization of zinc‐blende gallium nitride on (001) silicon

Epitaxial growth of zinc blende and wurtzitic gallium nitride thin films on (001) silicon