Search

We theoretically investigate the properties of holes in a Si$_{x}$Ge$_{1-x}$/Ge/ Si$_{x}$Ge$_{1-x}$ quantum well in a perpendicular magnetic field that make them advantageous as qubits, including a large ($>$100~meV) intrinsic splitting between the light and heavy hole bands, a very light ($\sim$0.05$\, m_0$) in-plane effective mass, consistent with higher mobilities and tunnel rates, and larger dot sizes that could ameliorate constraints on device fabrication. Compared to electrons in quantum dots, hole qubits do not suffer from the presence of nearby quantum levels (e.g., valley states) that can compete with spins as qubits. The strong spin-orbit coupling in Ge quantum wells may be harnessed to implement electric-dipole spin resonance, leading to gate times of several nanoseconds for single-qubit rotations. The microscopic mechanism of this spin-orbit coupling is discussed, along with its implications for quantum gates based on electric-dipole spin resonance, stressing the importance of coupling terms that arise from the underlying cubic crystal field. Our results provide a theoretical foundation for recent experimental advances in Ge hole-spin qubits., 1 pages

Using a combination of theoretical (first-principles total-energy and electronic structure calculations) as well as experimental (structural, thermodynamics) techniques, we systematically investigated the influence of B incorporation on the structural, electronic and thermodynamic properties of a series of technologically-important B-containing AlNi matrix. Special attention was paid to calculating the energy cost of placing B at various sites within the cubic unit cell. The most energetically favorable defects were identified to be, depending on initial stoichiometry, substitutional B at Al site (B Al ), Ni vacancy ( V Ni ), or Ni antisite (Ni Al ). We show that the induced variation in the lattice parameters can be correlated with the type and concentration of the involved defects: e.g. the surge of V Ni defects leads to a stronger lattice-parameter reduction, that of Ni Al ones to a relatively weaker reduction while that of B Al defects to a much weaker influence. Both electronic band structure calculations as well as thermodynamics measurements indicate that the 3 d bands of Ni are fully occupied and magnetically unpolarized and that the resulting N ( E F ) is very small: all studied compounds are normal conductors with no trace of superconductivity or magnetic polarization.

Phosphorous-doped single wall carbon nanotubes were synthesized by an aerosol-assisted chemical vapor deposition by adding triphenilphosphine in the ethanol-ferrocene precursor solution. X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy were carried out along with density functional theory (DFT) calculations in order to understand the nature of phosphorous chemical doping. Binding energies of P 2p electrons, experimentally measured by XPS, are 129.6 eV and 134.3 eV. DFT calculations allow for the assignment of these levels to substitutional phosphorous and phosphorous-oxygen groups, respectively. The nature of phosphorous doping is elucidated through band structure and density of states calculations.

By using the time-differential perturbed angular correlation technique, the electric field gradients (EFG) at (181)Hf/(181)Ta and (111)In/(111)Cd probe sites in the MoSi(2)-type compound Ti(2)Ag have been measured as a function of temperature in the range from 24 to 1073 K. Ab initio EFG calculations have been performed within the framework of density functional theory using the full-potential augmented plane wave+local orbitals method as implemented in the WIEN2k package. These calculations allowed assignments of the probe lattice sites. For Ta, a single well-defined EFG with very weak temperature dependence was established and attributed to the [4(e)4mm] Ti site. For (111)Cd probes, two of the three measured EFGs are well defined and correlated with substitutional lattice sites, i.e. both the [4(e)4mm] Ti site and the [2(a)4/mmm] Ag site.

The quadrupolar hyperfine interactions of in-diffused (111)In --(111)Cd probes in polycrystalline isostructural Zr(4)Al(3) and Hf(4)Al(3) samples containing small admixtures of the phases (Zr/Hf)(3)Al(2) were investigated. A strong preference of (111)In solutes for the contaminant (Zr/Hf)(3)Al(2) minority phases was observed. Detailed calculations of the electric field gradient (EFG) at the Cd nucleus using the full-potential augmented plane wave + local orbital formalism allowed us to assign the observed EFG fractions to the various lattice sites in the (Zr/Hf)(3)Al(2) compounds and to understand the preferential site occupation of the minority phases by the (111)In atoms. The effects of the size of the supercell and relaxation around the oversized In and Cd probe atoms were investigated in detail.