相关论文: Conduction band tight-binding description for sili…

We calculate the electronic wave-function for a phosphorus donor in silicon by numerical diagonalisation of the donor Hamiltonian in the basis of the pure crystal Bloch functions. The Hamiltonian is calculated at discrete points localised…

The goal of this paper is to relate the capacitance matrix formalism to the tight-binding approximation. By doing so, we open the way to the use of mathematical techniques and tools from condensed matter theory in the mathematical and…

Last year, Salfi et al. made the first direct measurements of a donor wave function and found extremely good theoretical agreement with atomistic tight-binding [Salfi et al., Nat. Mater. 13, 605 (2014)]. Here, we show that multi-valley…

We employ a tight-binding parametrization based on the Slater Koster model in order to fit the band structures of single-layer, bilayer and bulk black phosphorus obtained from first-principles calculations. We find that our model, which…

We present a theoretical analysis of a microwave spectroscopy experiment on a charge qubit defined by a P$_2^+$ donor pair in silicon, for which we calculate Hamiltonian parameters using the effective-mass theory of shallow donors. We solve…

A general-purpose Density Functional Tight Binding method, the GFN-xTB model is gaining increased popularity in accurate simulations that are out of scope for conventional ab initio formalisms. We show that in its original GFN1-xTB…

We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…

We propose a system of real-space envelope function equations without fitting parameters for modeling the electronic spectrum and wave functions of a phosphorus donor atom embedded in silicon. The approach relies on the Burt-Foreman…

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…

This work reports an ESR study of low energy, low fluence phosphorus ion implantation into silicon in order to observe the activation of phosphorus donors placed in close proximity to the Si-SiO2 interface. Electrical measurements, which…

Donor spin in silicon have achieved record values of coherence times and single-qubit gate fidelities. The next stage of development involves demonstrating high-fidelity two-qubit logic gates, where the most natural coupling is the exchange…

The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…

We present a complete theoretical treatment of Stark effects in doped silicon, whose predictions are supported by experimental measurements. A multi-valley effective mass theory, dealing non-perturbatively with valley-orbit interactions…

We propose an accurate tight-binding parametrization for the band structure of MoS$_2$ monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for…

The hyperfine interaction of phosphorus donors in fully strained Si thin films grown on virtual Si$_{1-x}$Ge$_x$ substrates with $x\leq 0.3$ is determined via electrically detected magnetic resonance. For highly strained epilayers,…

Degenerate two-photon indirect absorption in silicon is an important limiting effect on the use of silicon structures for all-optical information processing at telecommunication wavelengths. We perform a full band structure calculation to…

The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…

We generalize solid-state tight-binding techniques for the spectral analysis of large superconducting circuits. We find that tight-binding states can be better suited for approximating the low-energy excitations than charge-basis states, as…

The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…

Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…