Electronic structure of random binary alloys : an augmented space\n formulation in reciprocal space

2004/05/09 by Kamal Krishna Saha, Saha, Kamal Krishna, Abhijit Mookerjee +1
Physics and Astronomy · #Advanced Chemical Physics Studies #Disordered Systems and Neural Networks (cond-mat.dis-nn) #FOS: Physical sciences #Semiconductor materials and interfaces #Surface and Thin Film Phenomena #cond-mat.dis-nn

paper · pdf · doi:10.48550/arxiv.cond-mat/0405175

11 pages, 6 figures

openalex publication_date 2004/05/09 · arxiv created 2004/05/13 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We present here a reciprocal space formulation of the Augmented space\nrecursion (ASR) which uses the lattice translation symmetry in the full\naugmented space to produce configuration averaged quantities, such as spectral\nfunctions and complex band structures. Since the real space part is taken into\naccount sl exactly and there is no truncation of this in the recursion, the\nresults are more accurate than recursions in real space. We have also described\nthe Brillouin zone integration procedure to obtain the configuration averaged\ndensity of states. We apply the technique to Ni₅₀Pt₅₀ alloy in\nconjunction with the tight-binding linearized muffin-tin orbital basis. These\ndevelopments in the theoretical basis were necessitated by our future\napplication to obtain optical conductivity in random systems.\n

Related

• Optical properties of random alloys : A formulation
• Electronic structure and self energies of randomly substituted solids using density functional theory and model calculations
• Note: Applying the Brillouin Zone and Band Gap Leveraging AB Initio Calculation for Digital Well-Being: In-Depth Analysis of Band Structures in Information Spaces Insights from Solid-State Physics
• Geometric Study on Canonical Nonlinearity for FCC-based Binary Alloys
• Electronic structure calculations using dynamical mean field theory