A self-consistent TB-LMTO-augmented space recursion method for
disordered binary alloys |
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| Authors: | A?Chakrabarti Email author" target="_blank">A?MookerjeeEmail author |
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| Institution: | (1) Ramakrishna Mission Vivekananda Centenary College, Rahara, West Bengal, India;(2) S.N. Bose National Centre for Basic Sciences, JD Block, Sector III, Salt Lake, Kolkata, 700098, India |
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| Abstract: | We developed a complete self-consistent TB-LMTO-Augmented space recursion (ASR)
method for calculating configurational average properties of substitutionally
disordered binary alloys. We applied our method to fcc based Cu-Ni, Ag-Pd for different concentrations
of constituent elements and body-centered cubic based ferromagnetic Fe-V
(50-50) alloy. For this systems we investigated the convergence of total energy
and l-dependent potential parameters, charges, magnetic moment, energy moments
of density of states with the number of iterations. Our results show
good agreement with the existing calculations and also with
the experimental results where it is available. The Madelung
energy correction due to the charge transfer has also been included by the
method developed by Ruban et al. |
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| Keywords: | |
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