Banasree Sadhukhan

Configuration and self-averaging in disordered systems

The main aim of this work is to present two different methodologies for configuration averaging in disordered systems. The Recursion method is suitable for the calculation of spatial or self-averaging, while the augmented space formalism averages over different possible configurations of the system. We have applied these techniques to a simple example and compared their results. Based on these, we have reexamined the concept of spatial ergodicity in disordered systems. The specific aspect, we have focused on, is the question “Why does an experimentalist often obtain the averaged result on a single sample?” We have found that in our example of disordered graphene, the two lead to the same result within the error limits of the two methods.

Band-gap tuning and optical response of two-dimensional SixC1−x : A first-principles real-space study of disordered two-dimensional materials

We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C: Solid State Phys. {\bf 6}, 1340 (1973)] formulated with the Tight-binding Linear Muffin-tin Orbitals (TB-LMTO) basis with van Leeuwen-Baerends corrected exchange (vLB) [Singh et al, Phys. Rev B {\bf 93}, 085204, (2016)]. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of 2D honeycomb siliphene Si

Disorder induced lifetime effects in binary disordered systems: A first principles formalism and an application to disordered graphene

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Increased metallicity of Carbon nanotubes because of incorporation of extended Stone-Wales’ defects: an ab-initio real space approach

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Effect of random vacancies on the electronic properties of graphene and T graphene: a theoretical approach

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Spatial Ergodicity and Configuration averaging in disordered systems

beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic-structure and optical response over a wide energy range, and the results discussed in the light of the available experimental and other theoretical data. Our proposed formalism may open up a facile way for planned band gap engineering in opto-electronic applications.

Effect of disorder on the optical response of NiPt and Ni3Pt alloys

In this work the conducting properties of graphene lattice with a particular concentration of defect (5\% and 10\%) has been studied. The real space block recursion method introduced by Haydock et al. has been used in presence of the random distribution of defects in graphene. This Green function based method is found more powerful than the usual reciprocal based methods which need artificial periodicity. Different resonant states appear because of the presence of topological and local defects are studied within the framework of Green function.

Effect of doping on the electronic properties of Graphene and T-graphene : A theoretical approach

We propose an ab-initio combination of the Linear Muffin-Tin Orbital and the Recursion Methods to study the effect of extended Stone–Wales defects in single layer Carbon nanotubes. We have successfully applied this to zigzag and armchair tubes. The methodology involves no intrinsic mean-field like assumptions or external parameter fitting. As defects proliferate, the low density of states near the Fermi levels of the pristine tubes is filled with defect states. The increase of DOS at the Fermi level leads to enhanced conduction, which indicates enhanced metallicity due to SW defects in the nanotubes.