Publications

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Understanding internal dissipation in resonant mechanical systems at the micro- and nanoscale is of great technological and fundamental interest. Resonant mechanical systems are central to many sensor technologies, and microscale resonators form the basis of a variety of scanning probe microscopies. Furthermore, coupled resonant mechanical systems are of great utility for the study of complex dynamics in systems ranging from biology to electronics to photonics. In this work, we report the detailed experimental study of internal dissipation in micro- and nanomechanical oscillators fabricated from amorphous and crystalline diamond materials, atomistic modeling of dissipation in amorphous, defect-free, and defect-containing crystalline silicon, and experimental work on the properties of one-dimensional and two-dimensional coupled mechanical oscillator arrays. We have identified that internal dissipation in most micro- and nanoscale oscillators is limited by defect relaxation processes, with large differences in the nature of the defects as the local order of the material ranges from amorphous to crystalline. Atomistic simulations also showed a dominant role of defect relaxation processes in controlling internal dissipation. Our studies of one-dimensional and two-dimensional coupled oscillator arrays revealed that it is possible to create mechanical systems that should be ideal for the study of non-linear dynamics and localization.

A finite temperature version of 'exact-exchange' density functional theory (EXX) has been implemented in Sandia's Socorro code. The method uses the optimized effective potential (OEP) formalism and an efficient gradient-based iterative minimization of the energy. The derivation of the gradient is based on the density matrix, simplifying the extension to finite temperatures. A stand-alone all-electron exact-exchange capability has been developed for testing exact exchange and compatible correlation functionals on small systems. Calculations of eigenvalues for the helium atom, beryllium atom, and the hydrogen molecule are reported, showing excellent agreement with highly converged quantumMonte Carlo calculations. Several approaches to the generation of pseudopotentials for use in EXX calculations have been examined and are discussed. The difficult problem of finding a correlation functional compatible with EXX has been studied and some initial findings are reported.

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The optimized effective potential (OEP) method provides an additional level of exactness in the computation of electronic structures, e.g. the exact exchange energy can be used. This extra freedom is likely to be important in moving density functional methods beyond traditional approximations such as the local density approximation. We provide a new density-matrix-based derivation of the gradient of the Kohn-Sham energy with respect to the effective potential. This gradient can be used to iteratively minimize the energy in order to find the OEP. Previous work has indicated how this can be done in the zero temperature limit. This paper generalizes the previous results to the finite temperature regime. Equating our gradient to zero gives a finite temperature version of the OEP equation. © IOP Publishing Ltd.

We report the implementation of an iterative scheme for calculating the Optimized Effective Potential (OEP). Given an energy functional that depends explicitly on the Kohn-Sham wave functions, and therefore, implicitly on the local effective potential appearing in the Kohn-Sham equations, a gradient-based minimization is used to find the potential that minimizes the energy. Previous work has shown how to find the gradient of such an energy with respect to the effective potential in the zero-temperature limit. We discuss a density-matrix-based derivation of the gradient that generalizes the previous results to the finite temperature regime, and we describe important optimizations used in our implementation. We have applied our OEP approach to the Hartree-Fock energy expression to perform Exact Exchange (EXX) calculations. We report our EXX results for common semiconductors and ordered phases of hydrogen at zero and finite electronic temperatures. We also discuss issues involved in the implementation of forces within the OEP/EXX approach.

The potential for implementing quantum coherence in semiconductor self-assembled quantum dots has been investigated theoretically and experimentally. Theoretical modeling suggests that coherent dynamics should be possible in self-assembled quantum dots. Our experimental efforts have optimized InGaAs and InAs self-assembled quantum dots on GaAs for demonstrating coherent phenomena. Optical investigations have indicated the appropriate geometries for observing quantum coherence and the type of experiments for observing quantum coherence have been outlined. The optical investigation targeted electromagnetically induced transparency (EIT) in order to demonstrate an all optical delay line.

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The goal of this LDRD was to investigate III-antimonide/nitride based materials for unique semiconductor properties and applications. Previous to this study, lack of basic information concerning these alloys restricted their use in semiconductor devices. Long wavelength emission on GaAs substrates is of critical importance to telecommunication applications for cost reduction and integration into microsystems. Currently InGaAsN, on a GaAs substrate, is being commercially pursued for the important 1.3 micrometer dispersion minima of silica-glass optical fiber; due, in large part, to previous research at Sandia National Laboratories. However, InGaAsN has not shown great promise for 1.55 micrometer emission which is the low-loss window of single mode optical fiber used in transatlantic fiber. Other important applications for the antimonide/nitride based materials include the base junction of an HBT to reduce the operating voltage which is important for wireless communication links, and for improving the efficiency of a multijunction solar cell. We have undertaken the first comprehensive theoretical, experimental and device study of this material with promising results. Theoretical modeling has identified GaAsSbN to be a similar or potentially superior candidate to InGaAsN for long wavelength emission on GaAs. We have confirmed these predictions by producing emission out to 1.66 micrometers and have achieved edge emitting and VCSEL electroluminescence at 1.3 micrometers. We have also done the first study of the transport properties of this material including mobility, electron/hole mass, and exciton reduced mass. This study has increased the understanding of the III-antimonide/nitride materials enough to warrant consideration for all of the target device applications.

In a superposition of quantum states, a bit can be in both the states '0' and '1' at the same time. This feature of the quantum bit or qubit has no parallel in classical systems. Currently, quantum computers consisting of 4 to 7 qubits in a 'quantum computing register' have been built. Innovative algorithms suited to quantum computing are now beginning to emerge, applicable to sorting and cryptanalysis, and other applications. A framework for overcoming slightly inaccurate quantum gate interactions and for causing quantum states to survive interactions with surrounding environment is emerging, called quantum error correction. Thus there is the potential for rapid advances in this field. Although quantum information processing can be applied to secure communication links (quantum cryptography) and to crack conventional cryptosystems, the first few computing applications will likely involve a 'quantum computing accelerator' similar to a 'floating point arithmetic accelerator' interfaced to a conventional Von Neumann computer architecture. This research is to develop a roadmap for applying Sandia's capabilities to the solution of some of the problems associated with maintaining quantum information, and with getting data into and out of such a 'quantum computing accelerator'. We propose to focus this work on 'quantum I/O technologies' by applying quantum optics on semiconductor nanostructures to leverage Sandia's expertise in semiconductor microelectronic/photonic fabrication techniques, as well as its expertise in information theory, processing, and algorithms. The work will be guided by understanding of practical requirements of computing and communication architectures. This effort will incorporate ongoing collaboration between 9000, 6000 and 1000 and between junior and senior personnel. Follow-on work to fabricate and evaluate appropriate experimental nano/microstructures will be proposed as a result of this work.

GaAsSbN was grown by organometallic vapor phase epitaxy (OMVPE) as an alternative material to InGaAsN for long wavelength emission on GaAs substrates. OMVPE of GaAsSbN using trimethylgallium, 100% arsine, trimethylantimony, and 1,1-dimethylhydrazine was found to be kinetically limited at growth temperatures ranging from 520 C to 600 C, with an activation energy of 10.4 kcal/mol. The growth rate was linearly dependent on the group III flow and has a complex dependence on the group V constituents. A room temperature photoluminescence wavelength of >1.3 {micro}m was observed for unannealed GaAs{sub 0.69}Sb{sub 0.3}N{sub 0.01}. Low temperature (4 K) photoluminescence of GaAs{sub 0.69}Sb{sub 0.3}N{sub 0.01} shows an increase in FWHM of 2.4-3.4 times the FWHM of GaAs{sub 0.7}Sb{sub 0.3}, a red shift of 55-77 meV, and a decrease in intensity of one to two orders of magnitude. Hall measurements indicate a behavior similar to that of InGaAsN, a 300 K hole mobility of 350 cm{sup 2}/V-s with a 1.0 x 10{sup 17}/cm{sup 3} background hole concentration, and a 77 K mobility of 1220 cm{sup 2}/V-s with a background hole concentration of 4.8 x 10{sup 16}/cm{sup 3}. The hole mass of GaAs{sub 0.7}Sb{sub 0.3}/GaAs heterostructures was estimated at 0.37-0.40m{sub o}, and we estimate an electron mass of 0.2-0.3m{sub o} for the GaAs{sub 0.69}Sb{sub 0.3}N{sub 0.01}/GaAs system. The reduced exciton mass for GaAsSbN was estimated at about twice that found for GaAsSb by a comparison of diamagnetic shift vs. magnetic field.