A new approach to the calculation of tight-binding surface density of states in thin films

ABSTRACTSurface electronic structures of β-SiC reconstructed (001) surfaces and the Al/β-SiC(001) interface have been investigated by employing a tight-binding method. Distinct surface electronic characteristics corresponding to different surface reconstructions are discussed based on the interpretation of surface density of states. The calculations of the Al/β-SiC (001) interface indicate that aluminum deposition on β-SiC(001) surface may induce the substrate to return to the ideal unreconstructed surface and that Al-C interaction is stronger than Al-Si interaction. Al deposition on C-rich surfaces may form a better bonded interface than that on the Si-rich surfaces. Our findings are in good agreement with available experimental and theoretical results.

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Electronic Structure and Total-Energy of FeSi2 Pseudomorphic Phases

MRS Proceedings ◽

10.1557/proc-320-109 ◽

1993 ◽

Vol 320 ◽

Cited By ~ 3

Author(s):

Leo Miglio ◽

Giovanna Malegori

Keyword(s):

Thin Films ◽

Electronic Structure ◽

Molecular Beam Epitaxy ◽

Total Energy ◽

Density Of States ◽

Molecular Beam ◽

Tight Binding ◽

Binding Parameters ◽

Annealing Temperatures ◽

Β Phase

ABSTRACTBy fitting orthogonal tight binding parameters to the ab inlio bands of Calciumfluorite FeSi2 (γ-phase) and Cesiumcloride FeSi, we calculate the electronic structure (bands and density of states) and the total-energy of the semiconductive, orthorombic β-phase and the disordered, cubic one. The latter, the γ and the β nfigurations, have been recently observed at different annealing temperatures in thin films grown on Si (111) by Molecular Beam Epitaxy. The transferability of our method among different phases allows for a comparison of the cohesive energy curves which, in turn, supplies an interpretation of the relative stability and the growth kinetics.

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On the calculation of the surface density of states in the tight-binding formalism

physica status solidi (b) ◽

10.1002/pssb.2220830231 ◽

1977 ◽

Vol 83 (2) ◽

pp. 625-631 ◽

Cited By ~ 3

Author(s):

M. Kolář

Keyword(s):

Density Of States ◽

Surface Density ◽

Tight Binding

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ENERGY GAP DEPENDENCE ON ANION CONCENTRATION FOR GaxIn1-xAsyP1-y QUATERNARY ALLOY BY RECURSION METHOD

Modern Physics Letters B ◽

10.1142/s0217984904007463 ◽

2004 ◽

Vol 18 (18) ◽

pp. 955-962

Author(s):

MUSA EL-HASAN ◽

REZEK ESTATIEH

Keyword(s):

Density Of States ◽

Energy Gap ◽

Local Density ◽

Tight Binding ◽

Quaternary Alloy ◽

Average Density ◽

Local Density Of States ◽

Recursion Method ◽

Orbital Decomposition ◽

Lattice Matched

Three terminators have been tested, square root terminator, quadreture terminator and linear terminator, it was found that the linear terminator is the best, so it was used in calculating local density of states (LDOS) and it's orbital decomposition, alloy average density of states, and energy gap for different anion concentrations for InP lattice matched alloy. The results were compared with our previous calculations of (LDOS), and results from other methods. Energy gap was compared with experimental measurements. A five orbital sp3s* per atom model was used in the tight-binding representation of the Hamiltonian.

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Tight Binding Modeling of Properties Related to Field Emission from Nanodiamond Clusters

MRS Proceedings ◽

10.1557/proc-621-r5.16.1 ◽

2000 ◽

Vol 621 ◽

Cited By ~ 3

Author(s):

Denis A. Areshkin ◽

Olga A. Shenderova ◽

Victor V. Zhirnov ◽

Alexander F. Pal ◽

John J. Hren ◽

...

Keyword(s):

Electronic Structure ◽

Field Emission ◽

Density Of States ◽

Electron Affinity ◽

Potential Distribution ◽

Tight Binding ◽

Matrix Elements ◽

Energy States ◽

Bulk Diamond ◽

Modeling Of Properties

ABSTRACTThe electronic structure of nanodiamond clusters containing between 34 and 913 carbon atoms was calculated using a tight-binding Hamiltonian. All clusters had shapes represented by an octahedron with (111) facets with the top and the bottom vertices truncated to introduce (100) surfaces. The tight-binding Hamiltonian consisted of environment-dependent matrix elements, and C-H parameters fit to reproduce energy states of the cyclic C6 and methane. The calculations predict a density of states similar to bulk diamond for clusters with radii greater than ∼2.5nm, and insignificant differences in the potential distribution between the clusters and bulk diamond for radii greater than ∼1nm. Hydrogen passivated nanodiamond clusters are estimated to have an electron affinity of approximately -1.8 eV.

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