Arquiteturas de computadores quânticos baseadas em silício vêm atraindo atenção devido às suas perspectivas de escalabilidade e utilização dos recursos já instalados associados à tecnologia do Si. Spins eletrônicos e nucleares de doadores rasos (por exemplo fósforo) em Si são candidatos ideais para bits quânticos (qubits) nestas propostas, devido aos tempos de coerência relativamente longos dos spins em matrizes de Si. Para estes qubits de spin, a manipulação da carga do elétron do doador por eletrodos externos é um ingrediente importante para controle e leitura das operações de um-qubit, enquanto que as portas de troca são frequentemente invocadas para as operações de dois-qubits. Mais recentemente, qubits de carga baseados no tunelamento do elétron no íon molecular P+2 em Si foram também propostos. Discutimos aqui as operações elementares envolvidas na computação quântica baseada em doadores rasos em Si, levando em consideração as peculiaridades da estrutura eletrônica do Si, em particular a degenerescência sextupla do mínimo da banda de condução. Mostramos que a interferência quântica entre estes seis estados não afeta significativamente as operações envolvendo um único doador, mas leva a oscilações no acoplamento de troca e no acoplamento via tunelamento quando a posição relativa do par é modificada na escala de distâncias do parâmetro de rede. Nossos estudos ilustram as potencialidades bem como os enormes desafios envolvidos na implementação de qubits de spin e carga em Si.

Silicon-based quantum-computer architectures have attracted attention because of their promise for scalability and their potential for synergetically utilizing the available resources associated with the existing Si technology infrastructure. Electronic and nuclear spins of shallow donors (e.g. phosphorus) in Si are ideal candidates for qubits in such proposals due to the relatively long spin coherence times. For these spin qubits, donor electron charge manipulation by external gates is a key ingredient for control and read-out of single-qubit operations, while shallow donor exchange gates are frequently invoked to perform two-qubit operations. More recently, charge qubits based on tunnel coupling in P+2 substitutional molecular ions in Si have also been proposed. We discuss the feasibility of the building blocks involved in shallow donor quantum computation in silicon, taking into account the peculiarities of silicon electronic structure, in particular the six degenerate states at the conduction band edge. We show that quantum interference among these states does not significantly affect operations involving a single donor, but leads to fast oscillations in electron exchange coupling and on tunnel-coupling strength when the donor pair relative position is changed on a lattice-parameter scale. These studies illustrate the considerable potential as well as the tremendous challenges posed by donor spin and charge as candidates for qubits in silicon.

Carbon nanotubes have recently attracted interest for their possible applications as nanoactuators and nanoswitches, as well as possible building blocks for nanoelectronics. We present ab initio calculations for uniformly charged graphene and (11,0),(9,0) and (5,5) carbon nanotubes. We also consider the effects of polaron formation in these systems. The strain-charge coeÆcient is calculated and compared for both graphene and the nanotubes under study.

Optical experiments on electric field tunable AlAs/GaAs coupled quantum wells clearly demonstrate that the optical nature of these structures can be directly controlled by an applied electric field. In this work we are concerned with calculation and analysis of the first electron and holOe states in these structures. We take into account the effects of the heterostrucuture geometry and of the external uniform electric field applied perpendicularly to the layers, which may lead to an anticrossing of low-lying electron levels in the system. Calculations are performed within the tight-binding supercell formalism with interactions between atomic orbitals up to second nearest-neighbors. Our results show that for GaAs layers less than <img src="http:/img/fbpe/bjp/v32n2a/a18img01.gif" align="absMiddle"> 30 Å wide, application of electric fields takes the structures from typeII to type I heteroestructure behavior. Our estimated value of the electric field intensity needed to cause this transition is in good agreement with the experimental results for comparable heteroestructures geometries .

Transition state theory (TST) is the most widely used formalism for theoretical calculations of diffusion coeffcients of defects in solids. In this work, we test its validity for the case of vacancy diffusion in silicon. The diffusion coefficient directly obtained from molecular-dynamics simulations with a classical (Stillinger-Weber) potential is compared with TST predictions. Our results confirm the validity of TST for this system.

Adopting a real-space tight-binding supercell approach, we investigate interface roughness effects in semiconductor heterostructures. AlAs/GaAs/AlAs (001) QWs of average width W are considered, in which one of the interfaces is planar and the other has a shape defined by periodic steps with amplitude A and wavelength lambda. The oscillator strength f of the fundamental transition in the well describes the optical nature of the heterostructures. By investigating the wavefunctions as a function of the interface parameter A, we conclude that the f behavior with A is an optical signature of the quantum well to quantum wire crossover in the heterostructures. Recently, photoluminescence experiments showed that hydrostatic pressure produces an increase in the optical eficiency of heterostructures in which the interfaces present a high degree of roughness. In order to investigate this optical behavior, we discuss hydrostatic pressure effects on rough-interface heterostructures.