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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A simple way to test for collinearity in spin symmetry broken wave functions: General theory and application to generalized Hartree Fock

We introduce a necessary and sufficient condition for an arbitrary wavefunction to be collinear, i.e., its spin is quantized along some axis. It may be used to obtain a cheap and simple computational procedure to test for collinearity in electronic structure theory calculations. We adapt the procedure for Generalized Hartree Fock (GHF), and use it to study two dissociation pathways in CO{sub 2}. For these dissociation processes, the GHF wave functions transform from low-spin Unrestricted Hartree Fock (UHF) type states to noncollinear GHF states and on to high-spin UHF type states, phenomena that are succinctly illustrated by the constituents of the collinearity test. This complements earlier GHF work on this molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Quadrupole second harmonic generation and sum-frequency generation in ZnO quantum dots

The second harmonic generation (SHG) and the sum frequency generation (SFG) processes are investigated in the conduction band states of the singly charged ZnO quantum dot (QD) embedded in the HfO{sub 2}, and the AlN matrices. With two optical fields of frequency ω{sub p} and ω{sub q} incident on the dot, we study the variation with frequency of the second order nonlinear polarization resulting in SHG and SFG, through the electric dipole and the electric quadrupole interactions of the pump fields with the electron in the dot. We obtain enhanced value of the second order nonlinear susceptibility in the dot compared to the bulk. The effective mass approximation with the finite confining barrier is used for obtaining the energy and wavefunctions of the quantized confined states of the electron in the conduction band of the dot. Our results show that both the SHG and SFG processes depend on the dot size, the surrounding matrix and the polarization states of the pump beams.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Rough surface electrical contact resistance considering scale dependent properties and quantum effects

The objective of this work is to evaluate the effect of scale dependent mechanical and electrical properties on electrical contact resistance (ECR) between rough surfaces. This work attempts to build on existing ECR models that neglect potentially important quantum- and size-dependent contact and electrical conduction mechanisms present due to the asperity sizes on typical surfaces. The electrical conductance at small scales can quantize or show a stepping trend as the contact area is varied in the range of the free electron Fermi wavelength squared. This work then evaluates if these effects remain important for the interface between rough surfaces, which may include many small scale contacts of varying sizes. The results suggest that these effects may be significant in some cases, while insignificant for others. It depends on the load and the multiscale structure of the surface roughness.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Growth and characterization of (110) InAs quantum well metamorphic heterostructures

An understanding of the growth of (110) quantum wells (QWs) is of great importance to spin systems due to the observed long spin relaxation times. In this article, we report on the metamorphic growth and characterization of high mobility undoped InAs (110) QWs on GaAs (110) substrates. A low-temperature nucleation layer reduces dislocation density, results in tilting of the subsequent buffer layer and increases the electron mobility of the QW structure. The mobility varies widely and systematically (4000–16 000 cm{sup 2}/Vs at room temperature) with deposition temperature and layer thicknesses. Low-temperature transport measurements exhibit Shubnikov de-Haas oscillations and quantized plateaus in the quantum Hall regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Capacitive coupling in hybrid graphene/GaAs nanostructures

Coupled hybrid nanostructures are demonstrated using the combination of lithographically patterned graphene on top of a two-dimensional electron gas (2DEG) buried in a GaAs/AlGaAs heterostructure. The graphene forms Schottky barriers at the surface of the heterostructure and therefore allows tuning the electronic density of the 2DEG. Conversely, the 2DEG potential can tune the graphene Fermi energy. Graphene-defined quantum point contacts in the 2DEG show half-plateaus of quantized conductance in finite bias spectroscopy and display the 0.7 anomaly for a large range of densities in the constriction, testifying to their good electronic properties. Finally, we demonstrate that the GaAs nanostructure can detect charges in the vicinity of the heterostructure's surface. This confirms the strong coupling of the hybrid device: localized states in the graphene ribbon could, in principle, be probed by the underlying confined channel. The present hybrid graphene/GaAs nanostructures are promising for the investigation of strong interactions and coherent coupling between the two fundamentally different materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors

Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. Owing to the spin-adaptation of the algorithm, the total spin S is a good quantum number for these states. After the non-relativistic DMRG calculation is finished, all magnetic sublevels of the calculated states are constructed explicitly, and the SOC operator is expanded in the resulting basis. To this end, spin orbit coupled energies and wavefunctions are obtained as eigenvalues and eigenfunctions of the full Hamiltonian matrix which is composed of the SOC operator matrix and the BO Hamiltonian matrix. This treatment corresponds to a quasi-degenerate perturbation theory approach and can be regarded as the molecular equivalent to atomic Russell-Saunders coupling. For the evaluation of SOC matrix elements, the full Breit-Pauli SOC Hamiltonian is approximated by the widely used spin-orbit mean field operator. This operator allows for an efficient use of the second quantized triplet replacement operators that are readily generated during the non-relativistic DMRG algorithm, together with the Wigner-Eckart theorem. With a set of spin-orbit coupled wavefunctions at hand, the molecular g-tensors are calculated following the scheme proposed by Gerloch and McMeeking. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. Test calculations on a chemically relevant Mo complex demonstrate the capabilities of the presented method.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

On the control of spin-boson systems

In this paper, we study the so-called spin-boson system, namely, a two-level system in interaction with a distinguished mode of a quantized bosonic field. We give a brief description of the controlled Rabi and Jaynes–Cummings models and we discuss their appearance in the mathematics and physics literature. We then study the controllability of the Rabi model when the control is an external field acting on the bosonic part. Applying geometric control techniques to the Galerkin approximation and using perturbation theory to guarantee non-resonance of the spectrum of the drift operator, we prove approximate controllability of the system, for almost every value of the interaction parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Analysis of lasers as a solution to efficiency droop in solid-state lighting

This letter analyzes the proposal to mitigate the efficiency droop in solid-state light emitters by replacing InGaN light-emitting diodes (LEDs) with lasers. The argument in favor of this approach is that carrier-population clamping after the onset of lasing limits carrier loss to that at threshold, while stimulated emission continues to grow with injection current. A fully quantized (carriers and light) theory that is applicable to LEDs and lasers (above and below threshold) is used to obtain a quantitative evaluation. The results confirm the potential advantage of higher laser output power and efficiency above lasing threshold, while also indicating disadvantages including low efficiency prior to lasing onset, sensitivity of lasing threshold to temperature, and the effects of catastrophic laser failure. As a result, a solution to some of these concerns is suggested that takes advantage of recent developments in nanolasers.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Energy level transitions of gas in a 2D nanopore

An analytical study of gas behavior in a 2D nanopore was performed. It is shown that the temperature dependence of gas energy can be stepwise due to transitions from one size-quantized subband to another. Taking into account quantum size effects results in energy level transitions governed by the nanopore size, temperature and gas density. This effect leads to an abrupt change of gas heat capacity in the nanopore at the above varying system parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Phase space trajectories and Lyapunov exponents in the dynamics of an alpha-helical protein lattice with intra- and inter-spine interactions

The nonlinear dynamics of intra- and inter-spine interaction models of alpha-helical proteins is investigated by proposing a Hamiltonian using the first quantized operators. Hamilton's equations of motion are derived, and the dynamics is studied by constructing the trajectories and phase space plots in both cases. The phase space plots display a chaotic behaviour in the dynamics, which opens questions about the relationship between the chaos and exciton-exciton and exciton-phonon interactions. This is verified by plotting the Lyapunov characteristic exponent curves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Rotational dynamics of a diatomic molecular ion in a Paul trap

We present models for a heteronuclear diatomic molecular ion in a linear Paul trap in a rigid-rotor approximation, one purely classical and the other where the center-of-mass motion is treated classically, while rotational motion is quantized. We study the rotational dynamics and their influence on the motion of the center-of-mass, in the presence of the coupling between the permanent dipole moment of the ion and the trapping electric field. We show that the presence of the permanent dipole moment affects the trajectory of the ion and that it departs from the Mathieu equation solution found for atomic ions. For the case of quantum rotations, we also evidence the effect of the above-mentioned coupling on the rotational states of the ion.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Irreversible magnetization switching at the onset of superconductivity in a superconductor ferromagnet hybrid

We demonstrate that the magnetic state of a superconducting spin valve, that is normally controlled with an external magnetic field, can also be manipulated by varying the temperature which increases the functionality and flexibility of such structures as switching elements. In this case, switching is driven by changes in the magnetostatic energy due to spontaneous Meissner screening currents forming in the superconductor below the critical temperature. Our scanning Hall probe measurements also reveal vortex-mediated pinning of the ferromagnetic domain structure due to the pinning of quantized stray fields in the adjacent superconductor. The ability to use temperature as well as magnetic field to control the local magnetisation structure raises the prospect of potential applications in magnetic memory devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

On quark-antiquark approximation in light front QCD with zero gluon modes

We consider a transition to the light front Hamiltonian from theories quantized on spacelike planes approaching to the light front. In this approach we preserve the dynamics of zero mode present in the theories near the light front. We make the limit transition differently for zero and nonzero modes. This leads to the appearance of some phenomenological parameter which can be used to describe vacuum effects. Also we use a lattice gauge invariant regularization in transverse coordinate space. As an illustration of our scheme we consider the quark-antiquark bound states problem in 2+1 dimensions. We construct basis states in the light front Fock space and provide detailed computations of the Hamiltonian matrix in this basis. These steps allow us to construct the matrix eigenvalue equation. In conclusion we discuss the nuances of obtained results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Pauli-Villars regularization in nonperturbative Hamiltonian approach on the light front

The advantage of Pauli-Villars regularization in quantum field theory quantized on the light front is explained. Simple examples of scalar λφ{sup 4} field theory and Yukawa-type model are used. We give also an example of nonperturbative calculation in the theory with Pauli-Villars fields, using for that a model of anharmonic oscillator modified by inclusion of ghost variables playing the role similar to Pauli-Villars fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Oscillatory reaction cross sections caused by normal mode sampling in quasiclassical trajectory calculations

The quasiclassical trajectory (QCT) method is an efficient and important tool for studying the dynamics of bimolecular reactions. In this method, the motion of the atoms is simulated classically, and the only quantum effect considered is that the initial vibrational states of reactant molecules are semiclassically quantized. A sensible expectation is that the initial ensemble of classical molecular states generated this way should be stationary, similarly to the quantum state it is supposed to represent. The most widely used method for sampling the vibrational phase space of polyatomic molecules is based on the normal mode approximation. In the present work, it is demonstrated that normal mode sampling provides a nonstationary ensemble even for a simple molecule like methane, because real potential energy surfaces are anharmonic in the reactant domain. The consequences were investigated for reaction CH{sub 4} + H → CH{sub 3} + H{sub 2} and its various isotopologs and were found to be dramatic. Reaction probabilities and cross sections obtained from QCT calculations oscillate periodically as a function of the initial distance of the colliding partners and the excitation functions are erratic. The reason is that in the nonstationary ensemble of initial states, the mean bond length of the breaking C–H bond oscillates in time with the frequency of the symmetric stretch mode. We propose a simple method, one-period averaging, in which reactivity parameters are calculated by averaging over an entire period of the mean C–H bond length oscillation, which removes the observed artifacts and provides the physically most reasonable reaction probabilities and cross sections when the initial conditions for QCT calculations are generated by normal mode sampling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Band structure effects on resonant tunneling in III-V quantum wells versus two-dimensional vertical heterostructures

Since the invention of the Esaki diode, resonant tunneling devices have been of interest for applications including multi-valued logic and communication systems. These devices are characterized by the presence of negative differential resistance in the current-voltage characteristic, resulting from lateral momentum conservation during the tunneling process. While a large amount of research has focused on III-V material systems, such as the GaAs/AlGaAs system, for resonant tunneling devices, poor device performance and device-to-device variability have limited widespread adoption. Recently, the symmetric field-effect transistor (symFET) was proposed as a resonant tunneling device incorporating symmetric 2-D materials, such as transition metal dichalcogenides (TMDs), separated by an interlayer barrier, such as hexagonal boron-nitride. The achievable peak-to-valley ratio for TMD symFETs has been predicted to be higher than has been observed for III-V resonant tunneling devices. This work examines the effect that band structure differences between III-V devices and TMDs has on device performance. It is shown that tunneling between the quantized subbands in III-V devices increases the valley current and decreases device performance, while the interlayer barrier height has a negligible impact on performance for barrier heights greater than approximately 0.5 eV.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Extended storage of multiple excitons in trap states of semiconductor nanocrystals

Owing to the Auger recombination effect, multiple excitons (MEs) in semiconductor nanocrystals (NCs) are dissipated nonradiatively at the sub-nanosecond time scale, which sets a stringent limit on the time window within which one can operate with them. Here, we show that this issue can be resolved by utilizing an intrinsic energy transfer system in CdSe NCs, where MEs created in the donor quantized states can be effectively extracted to the acceptor trap states. This was evidenced by the step-like increase in the intensity and the apparent decrease in the rise time of the trap-state photoluminescence with the elevated laser excitation power. With the radiative lifetime being tens of nanoseconds for the trap states, extended storage of MEs has been achieved and marks a crucial step towards flexible manipulations of their optoelectronic properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Simple model of a coherent molecular photocell

Electron transport in molecular electronic devices is often dominated by a coherent mechanism in which the wave function extends from the left contact over the molecule to the right contact. If the device is exposed to light, photon absorption in the molecule might occur, turning the device into a molecular photocell. The photon absorption promotes an electron to higher energy levels and thus modifies the electron transmission probability through the device. A model for such a molecular photocell is presented that minimizes the complexity of the problem while providing a non-trivial description of the device mechanism. In particular, the role of the molecule in the photocell is investigated. It is described within the Hückel method and the source-sink potential approach [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)] is used to eliminate the contacts in favor of complex-valued potentials. Furthermore, the photons are explicitly incorporated into the model through a second-quantized field. This facilitates the description of the photon absorption process with a stationary state calculation, where eigenvalues and eigenvectors are determined. The model developed is applied to various generic molecular photocells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗