Augmented Space Recursion Method for the Calculation of Electronic Structure of Random Alloys

1997 ◽  
pp. 63-68
Author(s):  
Indra Dasgupta ◽  
Tanusri Saha-Dasgupta ◽  
Abhijit Mookerjee
Keyword(s):  
Electronic Structure ◽  
Recursion Method ◽  
Augmented Space ◽  
Random Alloys

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

TB-LMTO-AUGMENTED SPACE RECURSION FOR RANDOM BINARY ALLOYS: A TRACTABLE REPRESENTATION

1999 ◽  
Vol 13 (21) ◽  
pp. 723-733 ◽  
Author(s):  
SUBHRADIP GHOSH ◽  
NITYANANDA DAS ◽  
ABHIJIT MOOKERJEE
Keyword(s):  
Electronic Structure ◽  
Binary Alloys ◽  
Tight Binding ◽  
Size Mismatch ◽  
Local Lattice ◽  
Augmented Space ◽  
Lattice Distortions ◽  
One To One ◽  
Basic Equations ◽  
Random Alloys

We had earlier presented a computationally feasible and fast technique for obtaining the electronic structure of random alloys which allowed us to incorporate short-ranged order and effects like clustering and local lattice distortions due to size mismatch effects. The technique combined the augmented space recursion with the tight-binding LMTO. We have recast the formalism in a way that allows us to sample many more configurations states and bring the basic equations in a one-to-one correspondence with the screed KKR formalism.

Fast method for calculating the self-consistent electronic structure of random alloys

1984 ◽  
Vol 30 (10) ◽  
pp. 5508-5515 ◽  
Author(s):  
D. D. Johnson ◽  
F. J. Pinski ◽  
G. M. Stocks
Keyword(s):  
Electronic Structure ◽  
The Self ◽  
Fast Method ◽  
Self Consistent ◽  
Random Alloys

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.

Relativistic electronic structure of random alloys and their surfaces by linear band-structure methods

1994 ◽  
Vol 50 (11) ◽  
pp. 7903-7914 ◽  
Author(s):  
V. Drchal ◽  
J. Kudrnovský ◽  
P. Weinberger
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Linear Band ◽  
Random Alloys

AN AUGMENTED SPACE-BASED CLUSTER COHERENT POTENTIAL APPROXIMATION: APPLICATION TO CuAu AND NiAl ALLOYS

2011 ◽  
Vol 25 (05) ◽  
pp. 735-745
Author(s):  
MOSHIOUR RAHAMAN ◽  
ABHIJIT MOOKERJEE
Keyword(s):  
Magnetic Properties ◽  
Tight Binding ◽  
Local Environment ◽  
Coherent Potential Approximation ◽  
Orbital Method ◽  
Potential Approximation ◽  
Augmented Space ◽  
Space Formalism ◽  
Random Alloys ◽  
Linear Muffin Tin Orbital

We use cluster generalization of the coherent potential approximation in the tight-binding linear muffin-tin orbital method to account for the effect of the local environment on electronic and magnetic properties of substitutional random alloys. This theory combines the augmented space formalism and conventional tight-binding linear muffin-tin orbital methods. In particular, we shall apply the technique to the bcc-based NiAl and fcc-based CuAu alloys and also compare with other approaches.

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