Projected random vectors and the recursion method in the electronic-structure problem

1994 ◽  
Vol 50 (3) ◽  
pp. 1376-1381 ◽  
Author(s):  
Otto F. Sankey ◽  
David A. Drabold ◽  
Andrew Gibson
Keyword(s):  
Electronic Structure ◽  
Random Vectors ◽  
Recursion Method ◽  
Structure Problem

The electronic structure of In1−x Ga x P alloy by the recursion method

1988 ◽  
Vol 10 (3) ◽  
pp. 323-330 ◽  
Author(s):  
M. El Hasan ◽  
M. Tomak
Keyword(s):  
Electronic Structure ◽  
Recursion Method

EFFECT OF THE LOCAL SUBSTITUTION OF Co FOR Cu(1) ON THE ELECTRONIC STRUCTURE OF YBa2Cu3O7

1993 ◽  
Vol 07 (07) ◽  
pp. 471-481 ◽  
Author(s):  
JIU-YUAN GE ◽  
YUN-SONG ZHOU ◽  
LI-YUAN ZHONG ◽  
HUAI-YU WANG
Keyword(s):  
Electronic Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Recursion Method ◽  
Electronic Density ◽  
One Dimensional ◽  
Electronic Density Of States ◽  
Co Doping

The electronic density of states (DOS) of both pure and Co-substituted YBa 2 Cu 3 O 7 has been calculated by a recursion method. The results show that the total DOS at the Fermi level of YBa 2 Cu 3 O 7 mainly comes from the contributions of the O 2p and Cu 3d orbitals. After Co doping, the O 2p–Cu 3d bonds are destroyed while the O 2p–Co 3d bonds are formed at lower energies, and the total DOS at the Fermi level decreases strikingly. In addition, our results reveal that the CuO chain has a one-dimensional feature.

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.

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