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Browsing Physics by Title
Now showing items 1-20 of 463
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(American Physical Society, 2012-05)We present a comparative density functional study of the adsorption of hydrogen on bilayer graphene. Six different exchange-correlation functionals are employed to explore the possible configurations of hydrogen ad- sorption ...
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(IOP Publishing Limited, 2017)We have systematically studied energetics, structural and electronic properties of di erent con gurations of the B atoms substituting C-H pairs located on a single hexagonal ring in a graphane system using the rst-principles ...
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(Elsevier, 2016-05)We present a density functional study of various hydrogen vacancies located on a single hexagonal ring of graphane (fully hydrogenated graphene) considering the e ects of charge states and the position of the Fermi level. ...
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(Elsevier, 2010-06)We study Li on graphene using the Vienna ab initio Simulation Package employing the projector-augmented wave method within the generalized gradient approximation for the exchange-correlation potential. We give detailed ...
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(Springer, 2017-07)The results of an ab initio modelling of aluminium substitutional impurity (AlGe), aluminium interstitial in Ge [IAl for the tetrahedral (T) and hexagonal (H) configurations] and aluminium interstitial-substitutional ...
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(Elsevier, 2014-04)Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used to study the structural and electronic properties of Eu3þ defect complexes in GaN under Ga-rich conditions. Two distinct ...
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(Trans Tech Publications, 2017-06)We present results of defect formation energies and charge state thermodynamic transition levels of Mg and Te interstitials in MgTe wurzite structure. We use the generalized gradient approximation and local density ...
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(University of Pretoria, 2016)Recent advances in computational technology and algorithms have made it feasible to accurately model the electronic structures of solids by means of density functional theory. The development of hybrid functionals have ...
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(Elsevier, 2016-01)In this work, we present ab-initio calculation results of Ge di-interstitials (I2(Ge)) in the framework of the density functional theory (DFT) using the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional. The formation ...
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(Trans Tech Publications, 2016)We present detailed calculations of formation and thermodynamics transition state energies of Mgi and Sei interstitial defects in MgSe using generalized gradient approximation (GGA) and local density approximation (LDA) ...
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(University of Pretoria, 2016)Despite its favourability as a substrate in chemical vapour deposition (CVD), copper (Cu) substrate has a challenge of growing uniform large-area bilayer graphene films with continuous Bernal (AB) stacking. However, ...
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(Springer, 2017-03)Activated carbon from tree bark (ACB) has been synthesized by a facile and environmentally friendly activation and carbonization process at different temperatures (600, 700 and 800 °C) using potassium hydroxide (KOH) ...
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(Elsevier, 2010-07)Current-voltage characteristics of Au/Ni/n-GaN Schottky contacts have been measured in the 60-320 K temperature range. The zero bias barrier height, bo and ideality factor, n have been studied as a function of temperature. ...
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(Elsevier, 2016-01)We report on the analysis of current voltage (I-V) measurements performed on Pd/ZnO Schottky barrier diodes (SBDs) in the 80-320 K temperature range. Assuming thermionic emission (TE) theory, the forward bias I-V ...
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(University of Pretoria, 2014)The ALICE (A Large Ion Collider Experiment) detector at the CERN Large Hadron Collider (LHC) is dedicated to studying the deconfined medium called the quark-gluon plasma (QGP), which is formed at extreme energy densities ...
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(University of Pretoria, 2014)Recently, was developed a new theory of the Jost function, within which, it was split in two terms involving on one side, singlevalued analytic functions of the energy, and on the other, factors responsible for the ...
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Analytic structure and power series expansion of the Jost function for the two-dimensional problem (Institute of Physics, 2012-03)For a two-dimensional quantum-mechanical problem, we obtain a generalized power series expansion of the S-matrix that can be done near an arbitrary point on the Riemann surface of the energy, similar to the standard ...
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(American Institute of Physics, 2013-12-31)A quantum system is considered that can move in N two-body channels with the potentials that may include the Coulomb interaction. For this system, the Jost matrix is constructed in such a way that all its dependencies ...
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(Elsevier, 2018-02)We study a first variation formula for the eigenvalues of the Laplacian evolving under the Ricci flow in a simple example of a noncommutative matrix geometry, namely a finite dimensional representation of a noncommutative ...
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(Elsevier, 2012-10)We report on the studies carried out on hydrogen peroxide treated melt grown, bulk single crystal ZnO samples. Results show the existence of two shallow donors in the as-received ZnO samples with energy levels (37.8 ± ...
Now showing items 1-20 of 463