Faculty publications (TSU): Recent submissions

  • First Principles Pseudopotential Calculations on Aluminum and Aluminum Alloys 
    Davenport, J W; Chetty, N; Marr, R B; Narasimhan, Shobhana; Pasciak, J E; Peierls, R F; Weinert, M (Brookhaven National Laboratory, 1994)
    Recent advances in computational techniques have led to the possibility of performing first principles calculations of the energetics of alloy formation on systems involving several hundred atoms. This includes impurity ...
  • Anharmonic Elastic and Phonon Properties of Si 
    Vanderbilt, D; Taole, S H; Narasimhan, Shobhana (American Physical Society, 1989-09-15)
    A unified framework is suggested for the discussion of anharmonic phonon coupling constants and anharmonic elastic constants in diamond-structure materials. A summary is given, within this framework, of those anharmonic ...
  • Prediction of reconstruction in heteroepitaxial systems using the Frenkel-Kontorova model 
    Mehendale, S; Marathe, Madhura; Girard, Y; Repain, V; Chacon, C; Lagoute, J; Rousset, S; Narasimhan, Shobhana (American Physical Society, 2011)
    Many heteroepitaxial metal-on-metal systems reconstruct into patterns of alternating domains of stacking faults separated by partial misfit dislocations. Here, we use two approaches to investigate the question of whether ...
  • A model for the thermal expansion of Ag(111) and other metal surfaces 
    Narasimhan, Shobhana; Scheffler, Matthais (R Oldenbourg Verlag, 1997)
    We develop a model to study the thermal expansion of surfaces, wherein phonon frequencies are obtained from ab initio total energy calculations. Anharmonic effects are treated exactly in the direction normal to the surface, ...
  • Ab initio lattice dynamics of Ag(110) 
    Narasimhan, Shobhana (Elsevier Science BV, 2002-01-10)
    The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...
  • Ab initio calculations on the anomalous thermal behaviour of fcc(110) surfaces 
    Narasimhan, Shobhana (Elsevier Science BV, 2001-09-22)
    The interrelationship between surface structure and vibrations is explored for the case of unreconstructed (1 1 0) surfaces of face-centered-cubic (fcc) metals, which show anomalous thermal behavior in the anisotropies of ...
  • Double stripe reconstruction of the Pt(111) 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 ...
  • Size dependence of structural, electronic, elastic, and optical properties of selenium nanowires: A first-principles study 
    Kahaly, Mousumi Upadhyay; Ghosh, Prasenjit; Narasimhan, Shobhana; Waghmare, Umesh V (American Institute of Physics, 2008-01-28)
    We have studied the structural, elastic, and optical properties of selenium nanowires, as well as bulk selenium, by performing first-principles density functional theory calculations. The nanowires are structurally similar ...
  • Ab initio lattice dynamics of Ag(110) 
    Narasimhan, Shobhana (Elsevier Science BV, 2002-01-10)
    The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model ...
  • Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu 
    Narasimhan, Shobhana; De Gironcoli, Stefano (Indian Academy of Sciences, 2003-01)
    As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of the errors introduced by currently popular approximate ...
  • Competition between elastic and chemical effects in the intermixing of Co and Ag on Rh(111) 
    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 ...
  • Elastic and chemical contributions to the stability of magnetic surface alloys on Ru(0001) 
    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, ...
  • Phonon Softening and the Anomalous Thermal Expansion of Ag(111) 
    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 ...
  • Effective coordination as a predictor of adsorption energies: A model study of NO on Rh(100) and Rh/MgO(100) surfaces 
    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) ...
  • Multipolar polarizabilities and Rydberg states 
    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 ...
  • Elastic displacements and step interactions on metallic surfaces: Grazing-incidence x-ray diffraction and ab initio study of Au(332) 
    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 ...
  • An ab initio study of polytetrahedral packing: the Al-Mg system 
    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 ...
  • Surprises in the Physics of Metal Surfaces 
    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 ...
  • Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA 
    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. ...
  • Interplay between bonding and magnetism in the binding of NO to Rh clusters 
    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 ...

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