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Sökning: WFRF:(Saha Dasgupta Tanusri) > (2014)

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1.
  • Chowdhury, Suman, et al. (författare)
  • A real-space study of random extended defects in solids : Application to disordered Stone–Wales defects in graphene
  • 2014
  • Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier BV. - 1386-9477 .- 1873-1759. ; 61:0, s. 191-197
  • Tidskriftsartikel (refereegranskat)abstract
    • 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.
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2.
  • Saha-Dasgupta, Tanusri, et al. (författare)
  • Computational design of magnetic metal-organic complexes and coordination polymers with spin-switchable functionalities
  • 2014
  • Ingår i: MRS bulletin. - : Springer Science and Business Media LLC. - 0883-7694 .- 1938-1425. ; 39:7, s. 614-620
  • Tidskriftsartikel (refereegranskat)abstract
    • Magnetic metal-organic complexes and coordination polymer frameworks can exhibit a transition between two different spin states of the integrated transition-metal ion, an attribute known as a spin-crossover (SCO) transition. This is a spectacular phenomenon that provides magnetic bi-stability and reversible spin-switchability to the material. Consequently, the magnetic state of the metal-organic center can be externally steered by temperature, pressure, or light irradiation. SCO molecules therefore are promising materials for various technological applications, such as spintronics devices, photo-switches, color displays, and information storage units. In spite of the importance of SCO materials in spintronics and other applications, the materials-specifi c understanding of the SCO phenomenon has remained a challenge. Here we survey recent developments in first-principles computational design of SCO metal-organic materials. A major outcome of recent state-of-the-art investigations is that an accurate quantitative description and even computational design of SCO materials can be provided by density functional theory-based electronic structure calculations combined with ab initio molecular dynamics simulations.
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