Showing papers by "Debnarayan Jana published in 2014"

Semi-metallic to semiconducting transition in graphene nanosheet with site specific co-doping of boron and nitrogen

Abstract: Present work reports the modifications of band structure and density of states of graphene nanosheet by substitutional co-doping of boron (B) and nitrogen (N) in the pristine graphene system. Using ab-initio density functional theory (DFT) we show that the doping position plays an important key role to determine the band-gap in the graphene system. Co-doping of B and N at different sub-lattice positions in the planar graphene structure results different modifications in the band structure and density of states (DOS). Particular choice of sub-lattice doping position of B and N yields a finite value of band gap.

Defect induced magnetism in planar silicene: a first principles study

Abstract: We study here the magnetic properties of two dimensional silicene using spin polarized density functional theory. The magnetic properties were studied by introducing monovacancy and di-vacancy, as well as by doping phosphorous and aluminium into the pristine silicene. It is observed that there is no magnetism in the monovacancy system, while there is large significant magnetic moment present for the di-vacancy system. Besides, the numerical computation reveals that the magnitude of the magnetic moment is more when the system is doped with aluminium than phosphorous. All these theoretical predictions in this two dimensional system may shed light to open a new route to design silicon based nano-structures in spintronics.

A real-space study of random extended defects in solids: Application to disordered Stone–Wales defects in graphene

Abstract: We propose here a first-principles, parameter free, real space method for the study of disordered extended defects in solids. We shall illustrate the power of the technique with an application to graphene sheets with randomly placed Stone–Wales defects and shall examine the signature of such random defects on the density of states as a function of their concentration. The technique is general enough to be applied to a whole class of systems with lattice translational symmetry broken not only locally but by extended defects and defect clusters. The real space approach will allow us to distinguish signatures of specific defects and defect clusters.

Configuration and Self-averaging in disordered systems

Abstract: 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.

Nonlinear alternating current conduction in polycrystalline manganites

Abstract: The real part of ac conductance Σ(T, f) of yttrium-doped mixed-valent polycrystalline manganite systems La1−x−yYyCaxMnO3 with x = 0.33 and 0.05 and y = 0.07 and iron doped LaMn1−xFexO3 with x = 0.15 is measured as a function of frequency f by varying zero-frequency Ohmic conductance Σ0 by T. The former shows a metal-insulator transition, whereas the latter exhibits insulating character throughout the measured temperature range. At a fixed temperature T, Σ(T, f) remains almost constant to the value Σ0 up to a certain frequency, known as the onset frequency fc and increases from Σ0 as frequency is increased from fc. Scaled appropriately, the data for Σ(T, f) at different T fall on the same universal curve, indicating the existence of a general scaling formalism for the ac conductance. fc scales with Σ0 as fc∼Σ0xf, where xf is the nonlinearity exponent characterising the onset. With the help of data for ac conduction, it is shown that xf is very much phase sensitive and can be used to characterize the differ...