Electronic Structures at Metal/Alumina Interfaces

ABSTRACTThe electronic structure of the interface between α-Al2O3(0001) and Nb layers has been calculated using the empirical tight-binding method and the slab model. It has been shown that a direct chemical bond of both covalent and ionic characters can be established at the interface between the surface O atoms of α-Al2O3 and the Nb atoms, which is consistent with the recent photoelectron spectroscopy study. General trends of the electronic structure and chemical bond at the interfaces between α-Al2O3.(0001) and a series of 4d transition metals have been examined using the same theoretical method. In all cases, there exist similar interactions between the surface O atoms and the metal atoms, and it has been observed that the occupancy in the portion of the antibonding peaks of the local density of states at the interface increases as the atomic number of the transition metal increases.

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Electronic Structure of Substitutionally Disordered Alloys: Direct Configurational Averaging

MRS Proceedings ◽

10.1557/proc-278-307 ◽

1992 ◽

Vol 278 ◽

Author(s):

C. Wolverton ◽

D. De Fontaine ◽

H. Dreysse ◽

G. Ceder

Keyword(s):

Electronic Structure ◽

Band Structure ◽

Local Density ◽

Tight Binding ◽

Ternary Alloys ◽

Orbital Method ◽

Thermodynamic Quantities ◽

Local Density Of States ◽

Disordered Alloys ◽

Effective Cluster

AbstractThe method of direct configurational averaging (DCA) has been proposed to study the electronic structure of disordered alloys. Local density of states and band structure energies are obtained by averaging over a small number of configrations within a tight-binding Hamiltonian. Effective cluster interactions, the driving quantities for ordering in solids, are computed for various alloys using a tight-binding form of the linearized muffin-tin orbital method (TB-LMTO). The DCA calculations are used to determine various energetic and thermodynamic quantities for binary and ternary alloys.

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ELECTRONIC STRUCTURE OF STRAINED VANADIUM OVERLAYERS ON W(100) AND Ta(100)

Surface Review and Letters ◽

10.1142/s0218625x96002503 ◽

1996 ◽

Vol 03 (04) ◽

pp. 1505-1509 ◽

Cited By ~ 6

Author(s):

R. DE COSS

Keyword(s):

Electronic Structure ◽

Density Of States ◽

Lattice Mismatch ◽

Local Density ◽

Tight Binding ◽

Local Density Of States ◽

Tight Binding Approximation ◽

Surface Electronic Structure ◽

Topmost Layer ◽

Surface Green Function

We study the role of hybridization and overlayer–substrate lattice mismatch in determining the surface electronic structure of strained V monolayers and bilayers on W(100) and Ta(100). The local density of states is calculated in the tight-binding approximation within the surface-Green-function-matching formalism. For one monolayer of V on W(100) and Ta(100), the strong monolayer–substrate 3d–5d hybridization determines the features of the surface local density of states, with essentially no differences between 1V/W(100) and 1V/Ta(100). For the bilayer we find that the electronic structure of the topmost layer depends strongly on the lattice mismatch between overlayer and substrate. In particular, we find that the surface local density of states at the Fermi level in 2V/Ta(100) is 69% higher than in 1V/Ta(100); the lattice mismatch between bulk constants of V and Ta is 9.0%. These results indicate that strain induces strong band narrowing in vanadium overlayers on transition metals, despite the large overlayer–substrate hybridization, but depends critically on the film thickness.

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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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Evidence for chemical bond formation at rubber–brass interface: Photoelectron spectroscopy study of bonding interaction between copper sulfide and model molecules of natural rubber

Surface Science ◽

10.1016/j.susc.2016.07.010 ◽

2016 ◽

Vol 654 ◽

pp. 14-19 ◽

Cited By ~ 5

Author(s):

Kenichi Ozawa ◽

Kazuhiko Mase

Keyword(s):

Natural Rubber ◽

Chemical Bond ◽

Photoelectron Spectroscopy ◽

Copper Sulfide ◽

Bond Formation ◽

Spectroscopy Study ◽

Chemical Bond Formation ◽

Bonding Interaction

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Electronic structure of transition-metal tetracoordinated complexes. 4. Theoretical ab initio and UV-photoelectron spectroscopy study of nickel(II) and palladium(II) complexes of N,N′-1,3-propaneaminebis(1H-pyrrol-2-ylmethylene) Schiff base

Inorganica Chimica Acta ◽

10.1016/s0020-1693(00)85980-0 ◽

1990 ◽

Vol 177 (2) ◽

pp. 225-231 ◽

Cited By ~ 2

Author(s):

Enrico Ciliberto ◽

Santo Di Bella ◽

Antonino Gulino ◽

Ignazio L. Fragalà

Keyword(s):

Electronic Structure ◽

Schiff Base ◽

Transition Metal ◽

Ab Initio ◽

Photoelectron Spectroscopy ◽

Spectroscopy Study ◽

Uv Photoelectron Spectroscopy

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X-ray-photoelectron-spectroscopy study of the electronic structure of Ni-P metallic glasses

Physical Review B ◽

10.1103/physrevb.34.6874 ◽

1986 ◽

Vol 34 (10) ◽

pp. 6874-6879 ◽

Cited By ~ 32

Author(s):

M. G. Thube ◽

S. K. Kulkarni ◽

D. Huerta ◽

Arun S. Nigavekar

Keyword(s):

Electronic Structure ◽

Metallic Glasses ◽

Photoelectron Spectroscopy ◽

Spectroscopy Study ◽

X Ray

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Electronic band structure of silver low-index surfaces: a tight-binding study

Canadian Journal of Physics ◽

10.1139/cjp-2019-0218 ◽

2020 ◽

Vol 98 (5) ◽

pp. 488-496

Author(s):

H.J. Herrera-Suárez ◽

A. Rubio-Ponce ◽

D. Olguín

Keyword(s):

Band Structure ◽

Density Of States ◽

Electronic Band Structure ◽

Local Density ◽

Tight Binding ◽

Theoretical Data ◽

Binding Study ◽

Local Density Of States ◽

Electronic Band ◽

Tight Binding Method

We studied the electronic band structure and corresponding local density of states of low-index fcc Ag surfaces (100), (110), and (111) by using the empirical tight-binding method in the framework of the Surface Green’s Function Matching formalism. The energy values for different surface and resonance states are reported and a comparison with the available experimental and theoretical data is also done.

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