相关论文: Screened empirical bond-order potentials for Si-C
Materials with large second-order nonlinearities are crucial for next-generation integrated photonics. Spontaneously oriented organic thin films prepared by physical vapor deposition offer a promising poling-free and scalable approach. This…
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
Standard optical potentials use off-resonant laser standing wave induced AC-Stark shift. In a recent development [Phys. Rev. Lett. {\bf 117}, 233001 (2016)] a three-level scheme in $\Lambda$ configuration coupled coherently by resonant…
The anomalous exponents governing the long wavelength behavior of the flat phase of physical crystalline membranes are calculated within a self-consistent screening approximation (SCSA) applied to second order expansion in 1/d_C (d_C is the…
We consider the probability of failure for components made of brittle mate- rials under one time application of a load as introduced by Weibull and Batdorf - Crosse and more recently studied by NASA and the STAU cooperation as an objective…
Prescriptive process monitoring methods seek to improve the performance of a process by selectively triggering interventions at runtime (e.g., offering a discount to a customer) to increase the probability of a desired case outcome (e.g., a…
Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the…
We present a protocol for designing appropriately extended $\pi$ pulses that achieves tunable, thus selective, electron-nuclear spin interactions with low-driving radiation power. Our method is general since it can be applied to different…
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs in the BOPfox program and library. We discuss the integration…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…
A first-principles calculation of the impurity screening in Si and Ge nanocrystals is presented. We show that isocoric screening gives results in agreement with both the linear response and the point-charge approximations. Based on the…
Highly oriented polymer films can show considerable anisotropy in the thermoelectric properties leading to power factors beyond those predicted by the widely obeyed power law linking the thermopower $S$ and the electrical conductivity…
The coherent potential approximation has historically allowed the efficient study of disorder effects over a variety of solid state systems. Its original formulation is however limited to a single-site or uncorrelated model of local…
Optically resonant particles are key building blocks of many nanophotonic devices such as optical antennas and metasurfaces. Because the functionalities of such devices are largely determined by the optical properties of individual…
We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears…
Solving the Bethe-Salpeter equation (BSE) for the optical polarization functions is a first principles means to model optical properties of materials including excitonic effects. One almost ubiquitously used approximation neglects the…
We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…
We study within a first-principle approach the band structure, vibrational modes and electron-phonon coupling in boron, aluminum and phosphorus doped silicon in the diamond phase. Our results provide evidences that the recently discovered…