Journal ArticleDOI
Random-bethe-lattice model applied to the electronic structure of amorphous and liquid silicon
L. Martn-Moreno,J. A. Vergés +1 more
TLDR
A unified picture of the electronic structure of Si in amorphous and liquid phases is obtained through a well-grounded extension of the coherent-potential approximation to random Bethe lattices with off-diagonal disorder.Abstract:
Bethe lattices of arbitrary number of nearest-neighbor atoms and geometrical configurations are defined for the standard {ital sp}{sup 3}{ital s*} tight-binding Hamiltonian that gives correctly both valence and conduction bands of crystalline Si. Averaged densities of states are obtained through a well-grounded extension of the coherent-potential approximation to random Bethe lattices with off-diagonal disorder. In that way, a unified picture of the electronic structure of Si in amorphous and liquid phases is obtained. Formation energies of dangling and floating bonds are estimated within Chadi's tight-binding scheme.read more
Citations
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Phonon transport in nanowires coated with an amorphous material: An atomistic Green’s function approach
Natalio Mingo,Liu Yang +1 more
TL;DR: In this article, an approach for the atomistic study of phonon transport in real dielectric nanowires via Green's functions was presented for a simple model system and for real Si-coated by silica.
Journal ArticleDOI
Contribution of defects to electronic, structural, and thermodynamic properties of amorphous silicon
Peter Stolk,F.W. Saris,A. J. M. Berntsen,W. F. van der Weg,L. Sealy,R.C. Barklie,G. Krötz,Gerhard Müller +7 more
TL;DR: In this paper, the authors measured the photocarrier lifetime τ at low carrier densities (1018/cm3) with sub-picosecond resolution using pump-probe reflectivity measurements.
Journal ArticleDOI
Analysis of scanning tunneling spectroscopy experiments from first principles: The test case of C60 adsorbed on Au(111)
TL;DR: In this paper, the conductance properties of buckminster fullerene adsorbed on a gold surface were compared with recent Scanning Tunneling Microscopy/Spectroscopy (STM/S) experiments.
Journal ArticleDOI
Electronic transport through C60 molecules
TL;DR: In this paper, a theoretical study of the transport properties of C60 molecules connected in realistic ways to Al metallic electrodes is presented, using a Green function technique that combines standard density functional calculations with an effective tight-binding model.
Journal ArticleDOI
Selenium passivation of GaAs(001): a combined experimental and theoretical study
César González,I. Benito,José Ortega,L. Jurczyszyn,L. Jurczyszyn,J. M. Blanco,Rubén Pérez,Fernando Flores,Thorsten U. Kampen,Dietrich R. T. Zahn,Wolfgang Braun +10 more
TL;DR: In this article, the chemical and electronic properties of selenium passivated GaAs(001)-2×1 surfaces were investigated by a combination of theoretical calculations and core level photoemission experiments.
References
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Unified Approach for Molecular Dynamics and Density-Functional Theory
Roberto Car,Michele Parrinello +1 more
TL;DR: In this article, a unified scheme combining molecular dynamics and density-functional theory is presented, which makes possible the simulation of both covalently bonded and metallic systems and permits the application of density functional theory to much larger systems than previously feasible.
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Simplified LCAO Method for the Periodic Potential Problem
John C. Slater,G. F. Koster +1 more
TL;DR: In this paper, the LCAO interpolation method was used as an interpolation technique in connection with more accurate calculations made by the cellular or orthogonalized plane-wave methods.
Journal ArticleDOI
A Semi-empirical tight-binding theory of the electronic structure of semiconductors†☆
TL;DR: In this article, a semi-empirical tight-binding theory of energy bands in zincblende and diamond structure materials is developed and applied to the following sp3-bonded semiconductors: C, Si, Ge, Sn, SiC, GaP, GaAs, GaSb, InP, InAs, InSb.
Journal ArticleDOI
Electronic Properties of an Amorphous Solid. I. A Simple Tight-Binding Theory
D. Weaire,Michael Thorpe +1 more
Journal ArticleDOI
Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study.
R. Car,M. Parrinello +1 more
TL;DR: An amorphous silicon structure is obtained with a computer simulation based on a new moleculardynamics technique in which the interatomic potential is derived from a parameter-free quantum-mechanical method.