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Electronic Structure of Binary Systems

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Frontiers in Materials Modelling and Design

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Abstract

Tight-binding linear muffin-tin orbital (TB-LMTO) method based on the local density functional theory is one of the most efficient state-of-art computational tools which yields the ground state properties of solids with satisfactory accuracies. We have deployed this method to study the cohesive, electronic, and magnetic properties of ordered intermetallics, and also used it in conjunction with the augmented space recursion (ASR) technique to study the local properties of the corresponding random binary alloys. This TB-LMTO-ASR approach is more versatile than the conventional single-site coherent potential approximation based methods, especially for alloys having large off-diagonal disorders. We illustrate the applicability of these electronic structure computational tools for first principles investigations of binary transition metal aluminides FeAl, CoAl and NiAl.

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Authors and Affiliations

  1. TP&PED, Bhabha Atomic Research Centre, Mumbai, 400 085, India

    G. P. Das

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  1. G. P. Das
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Editors and Affiliations

  1. Materials Science Division, Indira Gandhi Centre for Atomic Research, 603 102, Kalpakkam, India

    Vijay Kumar  & Surajit Sengupta  & 

  2. Metallurgy and Materials Group, Indira Gandhi Centre for Atomic Research, 603 102, Kalpakkam, India

    Baldev Raj (Director) (Director)

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© 1998 Springer-Verlag Berlin Heidelberg

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Das, G.P. (1998). Electronic Structure of Binary Systems. In: Kumar, V., Sengupta, S., Raj, B. (eds) Frontiers in Materials Modelling and Design. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-80478-6_9

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  • DOI: https://doi.org/10.1007/978-3-642-80478-6_9

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-80480-9

  • Online ISBN: 978-3-642-80478-6

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