arXiv subjects

C. Stephen Hellberg

Publications and source records attributed to C. Stephen Hellberg.

At least 37 records · Page 2Linked to original sources

arXiv2010

Ferroelectricity in strained Ca$_{0.5}$Sr$_{0.5}$TiO$_3$ from first principles

We present a density functional theory investigation of strained Ca$_{0.5}$Sr$_{0.5}$TiO$_3$. We have determined the structure and polarization for a number of arrangements of Ca and Sr in a 2$\times$2$\times$2 supercell. The a and b lattice vectors are strained to match the lattice constants of the rotated Si(001) face. To set the context for the CSTO study, we also include simulations of the Si(001) constrained structures for CaTiO$_3$ and SrTiO$_3$. Our primary findings are that all Ca$_{0.5}$Sr$_{0.5}$TiO$_3$ structures examined except one are ferroelectric, exhibiting polarizations ranging from 0.08 C/m$^2$ for the lowest energy configuration to about 0.26 C/m$^2$ for the higher energy configurations. We find that the configurations with larger polarizations have lower c/a ratios. The net polarization of the cell is the result of Ti-O ferroelectric displacements regulated by A-site cations.

cond-mat.mtrl-sci↗

arXiv2006

Flying Spin Qubits

We present a method for encoding and transporting qubits within a dimerized Heisenberg spin-1/2 chain. Logical qubits are localized at the domain walls that separate the two possible dimerized states. The domain walls can be moved to produce "flying spin qubits". The topological nature of these states makes them stable against a wide class of perturbations. Pairs of domain walls can be used to generate Einstein-Podolsky-Rosen pairs of entangled qubits. We discuss speed limitations within an exactly solvable three-spin model and describe a possible physical realization using quantum dot arrays.

quant-ph↗

arXiv2006

A Scalable Architecture for Coherence-Preserving Qubits

We propose scalable architectures for the coherence-preserving qubits introduced by Bacon, Brown, and Whaley [Phys. Rev. Lett. {\bf 87}, 247902 (2001)]. These architectures employ extra qubits providing additional degrees of freedom to the system. We show that these extra degrees of freedom can be used to counter errors in coupling strength within the coherence-preserving qubit and to combat interactions with environmental qubits. The presented architectures incorporate experimentally viable methods for inter-logical-qubit coupling and can implement a controlled phase gate via three simultaneous Heisenberg exchange operations. The extra qubits also provide flexibility in the arrangement of the physical qubits. Specifically, all physical qubits of a coherent-preserving qubit lattice can be placed in two spatial dimensions. Such an arrangement allows for universal cluster state computation.

quant-ph↗

arXiv2005

Matrix Element Distribution as a Signature of Entanglement Generation

We explore connections between an operator's matrix element distribution and its entanglement generation. Operators with matrix element distributions similar to those of random matrices generate states of high multi-partite entanglement. This occurs even when other statistical properties of the operators do not conincide with random matrices. Similarly, operators with some statistical properties of random matrices may not exhibit random matrix element distributions and will not produce states with high levels of multi-partite entanglement. Finally, we show that operators with similar matrix element distributions generate similar amounts of entanglement.

quant-ph↗

arXiv2005

Quantum Dot Cluster State Computing with Encoded Qubits

A class of architectures is advanced for cluster state quantum computation using quantum dots. These architectures include using single and multiple dots as logical qubits. Special attention is given to the supercoherent qubits introduced by Bacon, Brown, and Whaley [Phys. Rev. Lett. {\bf 87}, 247902 (2001)] for which we discuss the effects of various errors, and present means of error protection.

quant-ph↗

arXiv2005

Phase transition at finite temperature in one dimension: Adsorbate ordering in Ba/Si(111)3x2

We demonstrate that the Ba-induced Si(111)3x2 reconstruction is a physical realization of a one-dimensional antiferromagnetic Ising model with long-range Coulomb interactions. Monte Carlo simulations performed on a corresponding Coulomb-gas model, which we construct based on density-functional calculations, reveal an adsorbate-ordering phase transition at finite temperature. We show numerically that this unusual one-dimensional phase transition should be detectable by low-energy electron diffraction.

cond-mat.mtrl-sci↗

arXiv2005

The Effects of Symmetries on Quantum Fidelity Decay

We explore the effect of a system's symmetries on fidelity decay behavior. Chaos-like exponential fidelity decay behavior occurs in non-chaotic systems when the system possesses symmetries and the applied perturbation is not tied to a classical parameter. Similar systems without symmetries exhibit faster-than-exponential decay under the same type of perturbation. This counter-intuitive result, that extra symmetries cause the system to behave in a chaotic fashion, may have important ramifications for quantum error correction.

quant-ph↗

arXiv2004

Pseudo-random operators of the circular ensembles

We demonstrate quantum algorithms to implement pseudo-random operators that closely reproduce statistical properties of random matrices from the three universal classes: unitary, symmetric, and symplectic. Modified versions of the algorithms are introduced for the less experimentally challenging quantum cellular automata. For implementing pseudo-random symplectic operators we provide gate sequences for the unitary part of the time-reversal operator.

quant-ph↗

arXiv2004

Quantum Fidelity Decay of Quasi-Integrable Systems

We show, via numerical simulations, that the fidelity decay behavior of quasi-integrable systems is strongly dependent on the location of the initial coherent state with respect to the underlying classical phase space. In parallel to classical fidelity, the quantum fidelity generally exhibits Gaussian decay when the perturbation affects the frequency of periodic phase space orbits and power-law decay when the perturbation changes the shape of the orbits. For both behaviors the decay rate also depends on initial state location. The spectrum of the initial states in the eigenbasis of the system reflects the different fidelity decay behaviors. In addition, states with initial Gaussian decay exhibit a stage of exponential decay for strong perturbations. This elicits a surprising phenomenon: a strong perturbation can induce a higher fidelity than a weak perturbation of the same type.

quant-ph↗

arXiv2004

Energetic Suppression of Decoherence in Exchange-Only Quantum Computation

Universal quantum computation requiring only the Heisenberg exchange interaction and suppressing decoherence via an energy gap is presented. The combination of an always-on exchange interaction between the three physical qubits comprising the encoded qubit and a global magnetic field generates an energy gap between the subspace of interest and all other states. This energy gap suppresses decoherence. Always-on exchange couplings greatly simplify hardware specifications and the implementation of inter-logical-qubit gates. A controlled phase gate can be implemented using only three Heisenberg exchange operations all of which can be performed simultaneously.

quant-ph↗

arXiv2004

Matrix Element Randomness, Entanglement, and Quantum Chaos

We demonstrate the connection between an operator's matrix element distribution and entangling power via numerical simulations of random, pseudo-random, and quantum chaotic operators. Creating operators with a random distribution of matrix elements is more difficult than creating operators that reproduce other statistical properties of random matrices. Thus, operators that fulfill many random matrix statistical properties may not generate states of high multi-partite entanglement. To quantify the randomness of various statistical distributions and, by extension, entangling power, we use properties of interpolating ensembles that transition between integrable and random matrix ensembles.

quant-ph↗

arXiv2004

Quantum Cellular Automata Pseudo-Random Maps

Quantum computation based on quantum cellular automata (QCA) can greatly reduce the control and precision necessary for experimental implementations of quantum information processing. A QCA system consists of a few species of qubits in which all qubits of a species evolve in parallel. We show that, in spite of its inherent constraints, a QCA system can be used to study complex quantum dynamics. To this aim, we demonstrate scalable operations on a QCA system that fulfill statistical criteria of randomness and explore which criteria of randomness can be fulfilled by operators from various QCA architectures. Other means of realizing random operators with only a few independent operators are also discussed.

quant-ph↗

arXiv2003

Is manganese-doped diamond a ferromagnetic semiconductor?

We use density-functional theoretical methods to examine the recent prediction, based on a mean-field solution of the Zener model, that diamond doped by Mn (with spin S=5/2) would be a dilute magnetic semiconductor that remains ferromagnetic well above room temperature. Our findings suggest this to be unlikely, for four reasons: (1) substitutional Mn in diamond has a low-spin S=1/2 ground state; (2) the substitutional site is energetically unfavorable relative to the much larger "divacancy" site; 3) Mn in the divacancy site is an acceptor, but with only hyperdeep levels, and hence the holes are likely to remain localized; (4) the calculated Heisenberg couplings between Mn in nearby divacancy sites are two orders of magnitude smaller than for substitutional Mn in germanium.

cond-mat.mtrl-sci↗

arXiv2003

Properties of low-lying excited manifolds in the Mn12 acetate

Most experimental data on the single-molecule magnet Mn$_{12}$ acetate have been successfully explained by the assumption that the Mn$_{12}$ acetate has an effective ground-state spin of S=10. However, the effect of the low-lying excited manifolds caused by interactions between Mn spins has not been well understood. To investigate the features of the low-lying excited manifolds, the intramolecular exchange interactions are calculated using density-functional theory (DFT). With the calculated exchange parameters, the energy gap between the S=10 ground-state and the first excited-state manifold is calculated by diagonalization of the Heisenberg Hamiltonian. The upper limit on the energy gap is about 40.5 K which is likely to be overestimated due to incomplete treatment of the Coulomb potential within DFT. It is found that there are several S=9 low-energy excited-state manifolds above the S=10 ground-state manifold. The magnetic anisotropy barriers for the low-lying spin excitations are calculated using DFT. Based on the calculations, it is found that the anisotropy barriers for the low-lying excited manifolds are approximately the same as that for the ground-state manifold, which is applicable to other single-molecule magnets such as Mn$_4$.

cond-mat.mtrl-sci↗

arXiv2003

Robust Quantum Computation with Quantum Dots

Quantum computation in solid state quantum dots faces two significant challenges: Decoherence from interactions with the environment and the difficulty of generating local magnetic fields for the single qubit rotations. This paper presents a design of composite qubits to overcome both challenges. Each qubit is encoded in the degenerate ground-state of four (or six) electrons in a system of five quantum dots arranged in a two-dimensional pattern. This decoherence-free subspace is immune to both collective and local decoherence, and resists other forms of decoherence, which must raise the energy. The gate operations for universal computation are simple and physically intuitive, and are controlled by modifying the tunneling barriers between the dots--Control of local magnetic fields is not required. A controlled-phase gate can be implemented in a single pulse.

quant-ph↗

arXiv2003

Numerical study of anharmonic vibrational decay in amorphous and paracrystalline silicon

The anharmonic decay rates of atomic vibrations in amorphous silicon (a-Si) and paracrystalline silicon (p-Si), containing small crystalline grains embedded in a disordered matrix, are calculated using realistic structural models. The models are 1000-atom four-coordinated networks relaxed to a local minimum of the Stillinger-Weber interatomic potential. The vibrational decay rates are calculated numerically by perturbation theory, taking into account cubic anharmonicity as the perturbation. The vibrational lifetimes for a-Si are found to be on picosecond time scales, in agreement with the previous perturbative and classical molecular dynamics calculations on a 216-atom model. The calculated decay rates for p-Si are similar to those of a-Si. No modes in p-Si reside entirely on the crystalline cluster, decoupled from the amorphous matrix. The localized modes with the largest (up to 59%) weight on the cluster decay primarily to two diffusons. The numerical results are discussed in relation to a recent suggestion by van der Voort et al. [Phys. Rev. B {\bf 62}, 8072 (2000)] that long vibrational relaxation inferred experimentally may be due to possible crystalline nanostructures in some types of a-Si.

cond-mat.dis-nn↗

arXiv2001

The Hamiltonian of the V$_{15}$ Spin System from first-principles Density-Functional Calculations

We report first-principles all-electron density-functional based studies of the electronic structure, magnetic ordering and anisotropy for the V$_{15}$ molecular magnet. From these calculations, we determine a Heisenberg Hamiltonian with four antiferromagnetic and one {\em ferromagnetic} coupling. We perform direct diagonalization to determine the temperature dependence of the susceptibility. This Hamiltonian reproduces the experimentally observed spin $S$=1/2 ground state and low-lying $S$=3/2 excited state. A small anisotropy term is necessary to account for the temperature independent part of the magnetization curve.

cond-mat.mtrl-sci↗

arXiv2000

Theory of the Reentrant Charge-Order Transition in the Manganites

A theoretical model for the reentrant charge-order transition in the manganites is examined. This transition is studied with a purely electronic model for the Mn electrons: the extended Hubbard model. The electron-phonon coupling results in a large nearest-neighbor repulsion between electrons. Using a finite-temperature Lanczos technique, the model is diagonalized on a 16-site periodic cluster to calculate the temperature-dependent phase boundary between the charge-ordered and homogeneous phases. A reentrant transition is found. The results are discussed with respect to the specific topology of the 16-site cluster.

cond-mat.str-el↗