Unified Band Theoretic Description of Electronic and Magnetic Properties of Vanadium Dioxide Phases

The debate about whether the insulating phases of vanadium dioxide (VO2) can be described by band theory or must be described by a theory of strong electron correlations remains unresolved even after decades of research. Energy-band calculations using hybrid exchange functionals or including self-energy corrections account for the insulating or metallic nature of different phases, but have not yet successfully accounted for the observed magnetic orderings. Strongly-correlated theories have had limited quantitative success. Here we report that, by using hard pseudopotentials and an optimized hybrid exchange functional, the energy gaps and magnetic orderings of both monoclinic VO2 phases and the metallic nature of the high-temperature rutile phase are consistent with available experimental data, obviating an explicit role for strong correlations. We also report a potential candidate for the newly-found metallic monoclinic phase and present a detailed magnetic structure of the M2 monoclinic phase

Theory-assisted determination of nano-rippling and impurities in atomic resolution images of angle-mismatched bilayer graphene

Ripples and impurity atoms are universally present in 2D materials, limiting carrier mobility, creating pseudo–magnetic fields, or affecting the electronic and magnetic properties. Scanning transmission electron microscopy (STEM) generally provides picometer-level precision in the determination of the location of atoms or atomic 'columns' in the in-image plane (xy plane). However, precise atomic positions in the z-direction as well as the presence of certain impurities are difficult to detect. Furthermore, images containing moiré patterns such as those in angle-mismatched bilayer graphene compound the problem by limiting the determination of atomic positions in the xy plane. Here, we introduce a reconstructive approach for the analysis of STEM images of twisted bilayers that combines the accessible xy coordinates of atomic positions in a STEM image with density-functional-theory calculations. The approach allows us to determine all three coordinates of all atomic positions in the bilayer and establishes the presence and identity of impurities. The deduced strain-induced rippling in a twisted bilayer graphene sample is consistent with the continuum model of elasticity. We also find that the moiré pattern induces undulations in the z direction that are approximately an order of magnitude smaller than the strain-induced rippling. A single substitutional impurity, identified as nitrogen, is detected. The present reconstructive approach can, therefore, distinguish between moiré and strain-induced effects and allows for the full reconstruction of 3D positions and atomic identities

Spin-orbit interaction from low-symmetry localized defects in semiconductors

The presence of low-symmetry impurities or defect complexes in the zinc-blende direct-gap semiconductors (e.g. interstitials, DX-centers) results in a novel spin-orbit term in the effective Hamiltonian for the conduction band. The new extrinsic spin-orbit interaction is proportional to the matrix element of the defect potential between the conduction and the valence bands. Because this interaction arises already in the first order of the expansion of the effective Hamiltonian in powers of Uext/Eg << 1 (where Uext is the pseudopotential of an interstitial atom, and Eg is the band gap), its contribution to the spin relaxation rate may exceed that of the previously studied extrinsic contributions, even for moderate concentrations of impurities.Comment: extended version, 5+ page

Dynamic Tests of High Strength Concrete Cylinders

Idaho National Laboratory engineers collaborated

Structure and energetics of the Si-SiO_2 interface

Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline and the oxide is amorphous, the interface is essentially perfect, with an extremely low density of dangling bonds or other electrically active defects. With the continual decrease of device size, the nanoscale structure of the silicon/oxide interface becomes more and more important. Yet despite its essential role, the atomic structure of this interface is still unclear. Using a novel Monte Carlo approach, we identify low-energy structures for the interface. The optimal structure found consists of Si-O-Si "bridges" ordered in a stripe pattern, with very low energy. This structure explains several puzzling experimental observations.Comment: LaTex file with 4 figures in GIF forma

Structural “δ doping” to control local magnetization in isovalent oxide heterostructures

Modulation and δ -doping strategies, in which atomically thin layers of charged dopants are precisely deposited within a heterostructure, have played enabling roles in the discovery of new physical behavior in electronic materials. Here, we demonstrate a purely structural “ δ -doping” strategy in complex oxide heterostructures, in which atomically thin manganite layers are inserted into an isovalent manganite host, thereby modifying the local rotations of corner-connected MnO 6 octahedra. Combining scanning transmission electron microscopy, polarized neutron reflectometry, and density functional theory, we reveal how local magnetic exchange interactions are enhanced within the spatially confined regions of suppressed octahedral rotations. The combined experimental and theoretical results illustrate the potential to utilize noncharge-based approaches to “doping” in order to enhance or suppress functional properties within spatially confined regions of oxide heterostructures

Auxiliary-level-assisted operations with charge qubits in semiconductors

We present a new scheme for rotations of a charge qubit associated with a singly ionized pair of donor atoms in a semiconductor host. The logical states of such a qubit proposed recently by Hollenberg et al. are defined by the lowest two energy states of the remaining valence electron localized around one or another donor. We show that an electron located initially at one donor site can be transferred to another donor site via an auxiliary molecular level formed upon the hybridization of the excited states of two donors. The electron transfer is driven by a single resonant microwave pulse in the case that the energies of the lowest donor states coincide or two resonant pulses in the case that they differ from each other. Depending on the pulse parameters, various one-qubit operations, including the phase gate, the NOT gate, and the Hadamard gate, can be realized in short times. Decoherence of an electron due to the interaction with acoustic phonons is analyzed and shown to be weak enough for coherent qubit manipulation being possible, at least in the proof-of-principle experiments on one-qubit devices.Comment: Extended version of cond-mat/0411605 with detailed discussion of phonon-induced decoherence including dephasing and relaxation; to be published in JET

Thermodynamic Behavior of a Model Covalent Material Described by the Environment-Dependent Interatomic Potential

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon exhibits a range of unusual properties typically found in more complex materials, such as the existence of two structurally distinct disordered phases, a density decrease upon melting of the low-temperature amorphous phase, and negative thermal expansion coefficients for both the crystal (at high temperatures) and the amorphous phase (at all temperatures). Structural differences between the two disordered phases also lead to a first-order transition between them, which suggests the existence of a second critical point, as is believed to exist for amorphous forms of frozen water. For EDIP-Si, however, the unusual behavior is associated not only with the open nature of tetrahedral bonding but also with a competition between four-fold (covalent) and five-fold (metallic) coordination. The unusual behavior of the model and its unique ability to simulation the liquid/amorphous transition on molecular-dynamics time scales make it a suitable prototype for fundamental studies of anomalous thermodynamics in disordeered systems.Comment: 48 pages (double-spaced), 13 figure