Tight-binding calculations of electronic structure and resistivity of liquid and amorphous metals

1997 ◽  
Vol 491 ◽  
Author(s):  
S. K. Bose
Keyword(s):  
Electronic Structure ◽  
Transition Metals ◽  
Linear Combination ◽  
Tight Binding ◽  
Amorphous Metals ◽  
Recursion Method ◽  
Sources Of Error ◽  
Pseudopotential Approach ◽  
Structure Of Liquid

ABSTRACTWe discuss various aspects of calculating the electronic structure of liquid and amorphous metals using the recursion method and the tight-binding linear muffin-tin orbitals (TB-LMTO) basis. Resistivity calculations for such systems based on the Kubo-Greenwood formula and the TB-LMTO-recursion method are presented and compared with similar calculations based on the linear combination of atomic and atomic-like orbitals (LCAO) and the chemical pseudopotential approach. Results for amorphous Fe and Co and liquid Hg, Pd, and some 3d transition metals are presented. Sources of error in the calculation and ways to improve upon the present calculations are discussed.

Calculation of Vibrational Spectra for Surface Atoms: FCC Transition Metals

1981 ◽  
Vol 36 (5) ◽  
pp. 454-460
Author(s):  
K. Masuda
Keyword(s):  
Transition Metals ◽  
Vibrational Spectra ◽  
Tight Binding ◽  
Force Constants ◽  
Electronic Effects ◽  
Recursion Method ◽  
Analytic Expressions ◽  
Range Core ◽  
Calculation Of Vibrational Spectra ◽  
Binding Type

Abstract A (self-consistent) tight-binding type electronic theory is used to calculate the atomic relax­ ation and force constants between atoms near the (001) surface of fee transition metals (Ni, Pd and Pt). Assuming the Born-Mayer potential for the short-range core repulsion energies, we have derived simple analytic expressions for the force constants near the surface. We then calculate the local vibrational spectra and Debye parameters for the surface atoms, employing the recursion method originally introduced by Haydock et al. for the electronic structure calculation of solids. It is shown that the inclusion of electronic effects (electronic rearrangement and surface relax­ation) is important for the vibration of surface atoms.

scholarly journals Augmented Space Recursion Method for the Study of Electronic States of Binary Alloys

1970 ◽  
Vol 44 (3) ◽  
pp. 255-264
Author(s):  
M Abdus Salam ◽  
Kabir Ahmed ◽  
BP Barua ◽  
MSI Aziz
Keyword(s):  
Electronic Structure ◽  
Density Of States ◽  
Tight Binding ◽  
Electronic States ◽  
Density Of State ◽  
Recursion Method ◽  
Disordered Alloys ◽  
Lmto Method ◽  
Augmented Space ◽  
Space Formalism

We have studied here the electronic structure of pure random disordered alloys formed by Ni with Cu and Au at different ratios by using the linearized tight-binding muffin-tin Orbital (TB-LMTO) method. We also used the recursion technique together with augmented space formalism for increasing the efficiency and the accuracy to calculate the component projected density of states. From the density of state, we can understand the Fermi energy, magnetic moment and binding energy at different alloy compositions. The band structure can be calculated from here also. These studies are helpful for experimentalists and metallurgists in designing materials and alloys with specific properties. Key words: Electronic structure, Alloys, TB-LMTO, Density of states, Augmented space recursion   DOI: 10.3329/bjsir.v44i3. Bangladesh J. Sci. Ind. Res. 44(3), 255-264, 2009

Electronic Structure of the ∑3[111] Grain Boundary and Doping Effect in Ni

1993 ◽  
Vol 318 ◽  
Author(s):  
Wang Chongyu ◽  
Zhao Dongliang
Keyword(s):  
Electronic Structure ◽  
Grain Boundary ◽  
Tight Binding ◽  
Boundary Segregation ◽  
Grain Boundary Segregation ◽  
Nitrogen And Phosphorus ◽  
Recursion Method ◽  
Theoretical Results ◽  
Boron Nitrogen ◽  
Interatomic Energy

ABSTRACTBased on the tight-binding bond recursion method, the energetics parameters of ∑3[111] grain boundary in nickel are investigated. The theoretical results indicate that the boron enhances interatomic energy between the host atoms, and between impurity and nickel atoms. Calculations of the energy of the grain boundary segregation show that boron, nitrogen, and phosphorus have the tendency to segregate onto the grain boundary and segregation property of boron is stronger than that of nitrogen and phosphorus.

The electronic structure of liquid insulators

1963 ◽  
Vol 274 (1358) ◽  
pp. 395-412 ◽  
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Disordered Systems ◽  
Tight Binding ◽  
Three Dimensions ◽  
One Dimension ◽  
Interacting Electrons ◽  
Difficult Cases ◽  
Structure Of Liquid

The electronic structure of disordered systems is analyzed in the case of non-interacting electrons tightly bound to their ions. Particular attention is paid to the behaviour of the band gap in the presence of disorder. The Kronig-Penney and tight-binding solutions are derived for perfect lattices. With the physically reasonable restriction that the ions do not approach closer to each other than a certain distance, the band gap is discussed in successively more difficult cases. The closure of the gap between neighbouring levels in one dimension depends on the relative parity of the two levels: if the parities are the same the gap cannot close. The hardest case discussed, that of neighbouring -levels in three dimensions, gives the same result. A detailed discussion of the approximations is given.

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