30 citations · 48 across the 7 of their papers we have counts for
7 papers
Energetics of Cs in Sigma3 grain boundary of 3C-SiC
Raghani Pushpa, Balaji Ramanujam, Tram Bui +1
Energetics of Cs defects at Sigma3 grain boundaries of 3C-SiC has been studied using density functional theory to understand the role of the grain boundaries in Cs diffusion and it…
Spin and exchange coupling for Ti embedded in a surface dipolar network
Raghani Pushpa, Jesus Cruz, Barbara Jones
We have studied the spin and exchange coupling of Ti atoms on a CuN/Cu(100) surface using density functional theory. We find that individual Ti have a spin of 1.0 (i.e., 2 Bohr…
Lowering Effective Coordination Promotes Adsorption of NO on Rh(100) and Rh/MgO(100)surfaces
Raghani Pushpa, Prasenjit Ghosh, Shobhana Narasimhan +1
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 atom…
Reconstruction of the second layer of Ag on Pt(111)
Raghani Pushpa, Javier Rodriguez-Laguna, Silvia N. Santalla
The reconstruction of an Ag monolayer on Ag/Pt(111) is analyzed theoretically, employing a vertically extended Frenkel-Kontorova model whose parameters are derived from density fun…
Interplay between Bonding and Magnetism in the Adsorption of NO on Rh Clusters
Prasenjit Ghosh, Raghani Pushpa, Stefano de Gironcoli +1
We have studied the adsorption of NO on small Rh clusters, containing one to five atoms, using density functional theory in both spin-polarized and non-spin-polarized forms. We fin…
Bond Stiffening in Nanoclusters and its Consequences
Raghani Pushpa, Umesh Waghmare, Shobhana Narasimhan
We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is dec…
The Reconstruction of Pt(111) and Domain Patterns on Close-packed Metal Surfaces
Shobhana Narasimhan, Raghani Pushpa
We have studied the reconstruction of Pt(111) theoretically using a two-dimensional Frenkel-Kontorova model for which all parameters have been obtained from ab initio calculations.…