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Jonathan E. Moussa

Publications and source records attributed to Jonathan E. Moussa.

27 records · Page 2Linked to original sources
arXiv2012

Simulation and modeling of the electronic structure of GaAs damage clusters

In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics simulations are used to access the time and length scales required for direct simulation of a collision cascade, and density functional theory simulations are used to calculate the electronic properties of isolated damaged clusters that are extracted from these cascades. To study the physical properties of clusters, we analyze the statistics of a randomly-generated ensemble of damage clusters because no single cluster adequately represents this class of defects. The electronic properties of damage clusters are accurately described by a classical model of the electrical charging of a semiconducting sphere embedded in an uniform dielectric. The effective band gap of the cluster depends on the degree of internal structural damage, and the gap closes to form a metal in the high-damage limit. We estimate the Fermi level of this metallic state, which corresponds to high-energy amorphous GaAs, to be 0.46 +/- 0.07 eV above the valence band edge of crystalline GaAs.

cond-mat.mtrl-sci↗
arXiv2012

Accurate numerical integration of an electron exchange hole with a screened Coulomb interaction

The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exchange and correlation can be defined by an exchange or correlation hole function that is integrated with the Coulomb interaction to form an energy. This construction can be used to modify a density functional for use with any electron-electron interaction. Its most prominent use is in the Heyd-Scuseria-Ernzerhof (HSE) functional that generalizes the Perdew-Burke-Ernzerhof (PBE) model of exchange to a screened Coulomb interaction with an error function form. However, we find non-negligible numerical errors in the standard implementation of the HSE exchange hole integration. We formulate and implement a new method for evaluating the exchange hole integration that is simple, accurate, and efficient. Its numerical errors are bounded and minimized by applying basic elements of approximation theory.

cond-mat.mtrl-sci↗
arXiv2012

Generalized unitary Bogoliubov transformation that breaks fermion number parity

The standard Bogoliubov transformation is generalized to enable fermion number parity breaking. The new transformation can diagonalize fermion Hamiltonians that are quadratic in fermion and number parity operators. This new variational freedom cannot lower the energy of Hamiltonians that conserve number parity. However, it has value as a minimal mechanism for continuously varying between states of different fermion number, regardless of number parity.

cond-mat.str-el↗
arXiv2012

Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

The Heyd-Scuseria-Ernzerhof (HSE) density functionals are popular for their ability to improve the accuracy of standard semilocal functionals such as Perdew-Burke-Ernzerhof (PBE), particularly for semiconductor band gaps. They also have a reduced computational cost compared to hybrid functionals, which results from the restriction of Fock exchange calculations to small inter-electron separations. These functionals are defined by an overall fraction of Fock exchange and a length scale for exchange screening. We systematically examine this two-parameter space to assess the performance of hybrid screened exchange (sX) functionals and to determine a balance between improving accuracy and reducing the screening length, which can further reduce computational costs. Three parameter choices emerge as useful: "sX-PBE" is an approximation to the sX-LDA screened exchange density functionals based on the local density approximation (LDA); "HSE12" minimizes the overall error over all tests performed; and "HSE12s" is a range-minimized functional that matches the overall accuracy of the existing HSE06 parameterization but reduces the Fock exchange length scale by half. Analysis of the error trends over parameter space produces useful guidance for future improvement of density functionals.

cond-mat.mtrl-sci↗
arXiv2012

Theoretical Design of a Shallow Donor in Diamond by Lithium-Nitrogen Codoping

We propose a new substitutional impurity complex in diamond composed of a lithium atom that is tetrahedrally coordinated by four nitrogen atoms (LiN_4). Density functional calculations are consistent with the hydrogenic impurity model, both supporting the prediction that this complex is a shallow donor with an activation energy of 0.27 +/- 0.06 eV. Three paths to the experimental realization of the LiN_4 complex in diamond are proposed and theoretically analyzed.

cond-mat.mtrl-sci↗
arXiv2010

Approximate diagonalization method for many-fermion Hamiltonians

The limits of direct unitary transformation of many-fermion Hamiltonians are explored. Practical application of such transformations requires that effective many-body interactions be discarded over the course of a calculation. The truncation of the Hamiltonian leads to finite errors and in some cases divergences. A new formalism is proposed to manage errors and avoid divergences. Removing all interactions from a many-fermion Hamiltonian reduces it to fermion number operators allowing for direct calculation of eigenvalues. If the same transformations are applied to the bare fermions, eigenfermions are produced whose Slater determinants form eigenstates. This enables a hierarchy of diagonalization methods of increasing accuracy as fewer interactions are discarded from the Hamiltonian.

cond-mat.str-el↗
arXiv2006

Two Bounds on the Maximum Phonon-Mediated Superconducting Transition Temperature

Two simple bounds on the $T_c$ of conventional, phonon-mediated superconductors are derived within the framework of Eliashberg theory in the strong coupling regime. The first bound is set by the total electron-phonon coupling available within a material given the hypothetical ability to arbitrarily dope the material. This bound is studied by deriving a generalization of the McMillan-Hopfield parameter, $\widetildeη(E)$, which measures the strength of electron-phonon coupling including anisotropy effects and rigid-band doping of the Fermi level to $E$. The second bound is set by the softening of phonons to instability due to strong electron-phonon coupling with electrons at the Fermi level. We apply these bounds to some covalent superconductors including MgB$_2$, where $T_c$ reaches the first bound, and boron-doped diamond, which is far from its bounds.

cond-mat.supr-con↗
arXiv2005

Perfect Algebraic Coarsening

Presented in this paper is a new sparse linear solver methodology motivated by multigrid principles and based around general local transformations that diagonalize a matrix while maintaining its sparsity. These transformations are approximate, but the error they introduce can be systematically reduced. The cost of each transformation is independent of matrix size but dependent on the desired accuracy and a spatial error decay rate governed by local properties of the matrix. We test our method by applying a single transformation to the 2D Helmholtz equation at various frequencies, which illustrates the success of this approach.

math.NA↗