Shobhana Narasimhan: Recent submissions

  • Imam, Mighfar; Marathe, Madhura; Narasimhan, Shobhana (Indian Academy of Sciences, 2008-11)
    We have performed ab initio density functional theory calculations to investigate the formation energy and the effects of low dimensionality and reduced coordination on the magnetic properties of pseudomorphically grown ...
  • Marathe, Madhura; Imam, Mighfar; Narasimhan, Shobhana (American Physical Society, 2009-02)
    We have used density-functional theory to study the miscibility and magnetic properties of surface alloys. Our systems consist of a single pseudomorphic layer of MxN1-x on the Ru(0001) surface, where M=Fe or Co, and N=Pt, ...
  • Narasimhan, Shobhana (Elsevier Science BV, 1998-11-20)
    Ab-initio density functional theory calculations are performed to study how the structure and lattice dynamics of the Ag(111) surface change with temperature. It is found that the interlayer spacings near the surface ...
  • Pushpa, Raghani; Ghosh, Prasenjit; Narasimhan, Shobhana; de Gironcoli, Stefano (American Physical Society, 2009-04)
    We have studied the adsorption of NO, and the coadsorption of N and O, on four physical and hypothetical systems: unstrained and strained Rh(100) surfaces and monolayers of Rh atoms on strained and unstrained MgO(100) ...
  • Krishnagopal, S; Narasimhan, Shobhana; Patil, S H (American Institute of Physics, 1985-06-12)
    We have calculated multipolar polarizabilities for several atoms and ions, using some semiclassical relations and incorporating the correct asymptotic behavior in the electronic densities. We have also obtained simple ...
  • Prevot, G; Girard, Y; Repain, V; Rousset, S; Coati, A; Garreau, Y; Paul, Jaita; Mammen, Nisha; Narasimhan, Shobhana (American Physical Society, 2010-02)
    We have studied the energetics, relaxation, and interactions of steps on the Au(332) vicinal surface using a combination of grazing incidence x-ray diffraction, anisotropic linear elasticity theory, and ab initio ...
  • Narasimhan, Shobhana; Davenport, James W (American Physical Society, 1995-01-01)
    We have performed first-principles local-density-approximation calculations on aluminum-magnesium intermetallic compounds. Experimental studies of this system have shown that complex topologically close-packed structures ...
  • Narasimhan, Shobhana (Indian Institute of Science, 2001)
    Metal surfaces sometimes exhibit surprisingly complex propenies, such as complicated surface structures, vibrational anisotropies, and a strongly enhanced surface anharmonicity, which result in drastic changes in properties ...
  • Narasimhan, Shobhana; de Gironcoli, Stefano (American Physical Society, 2002-02-01)
    The thermal properties of bulk copper are investigated by performing ab initio density functional theory and density functional perturbation theory calculations and using the quasiharmonic approximation for the free energy. ...
  • Ghosh, Prasenjit; Pushpa, Raghani; de Gironcoli, Stefano; Narasimhan, Shobhana (American Institute of Physics, 2008-05-12)
    We have studied the binding of NO to small Rh clusters, containing one to five atoms, using density functional theory in both spin-polarized and non-spin-polarized forms. We find that NO bonds more strongly to Rh clusters ...
  • Narasimhan, Shobhana (Elsevier Science BV, 1998-11-20)
    Ab-initio density functional theory calculations are performed to study how the structure and lattice dynamics of the Ag(111) surface change with temperature. It is found that the interlayer spacings near the surface ...
  • Pushpa, Raghani; Narasimhan, Shobhana (Indian Academy of Sciences, 2003-01)
    We have studied the reconstruction of the Pt(111) surface theoretically, using a 2D generalization of the Frenkel-Kontorova model. The parameters in the model are obtained by performing ab initio density functional theory ...
  • Mammen, Nisha; Narasimhan, Shobhana; de Gironcoli, Stefano (American Chemical Society, 2011-03-09)
    The morphology of small metal clusters can have a big impact on their electronic, magnetic, and chemical properties. This has been shown earlier, for example, for Au(20) clusters on MgO(001), where planar and tetrahedral ...
  • Pushpa, Raghani; Narasimhan, Shobhana (International Union of Pure and Applied Chemistry, 2002-09)
    Close-packed metal surfaces and heteroepitaxial systems frequently display a structure consisting of regularly spaced misfit dislocations, with a network of domain walls separating face-centered cubic (fcc) and hexagonal ...
  • Imam, Mighfar; Marathe, Madhura; Narasimhan, Shobhana (Springer, 2008-11)
    We have performed ab initio density functional theory calculations to investigate the formation energy and the effects of low dimensionality and reduced coordination on the magnetic properties of pseudomorphically grown ...
  • Paul, Jaita; Narasimhan, Shobhana (Springer, 2008-06)
    We have used density functional theory to obtain the binding curves for a variety of hypothetical periodic structures of Al, Si, Pb, So and Au. Upon examining the resulting database of results for equilibrium bond lengths ...
  • Narasimhan, Shobhana (Indian Institute of Science, 2001-01)
    Metal surfaces sometimes exhibit surprisingly complex properties, such as complicated surface structures, vibrational anisotropies, and a strongly enhanced surface anharmonicity, which result in drastic changes in properties ...
  • Paul, Jaita; Narasimhan, Shobhana (Springer, 2008-06)
    We have used density functional theory to obtain the binding curves for a variety of hypothetical periodic structures of Al, Si, Pb, So and Au. Upon examining the resulting database of results for equilibrium bond lengths ...
  • Narasimhan, Shobhana; Vanderbilt, David (American Physical Society, 1991-02-15)
    We have carried out a realistic ab initio calculation of the contribution of cubic anharmonicity to the inverse lifetime GAMMA and the frequency shift DELTA of phonons in silicon. The cubic coupling constants for phonons ...
  • Narasimhan, Shobhana (American Physical Society, 2001-09-10)
    The observed anisotropies of surface vibrations for unreconstructed fcc metal (110) surfaces are often reversed from the “common sense” expectation; for example, atoms in the top layer have larger amplitudes of vibration ...

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