30 citations · 48 across the 7 of their papers we have counts for
6 papers · 1 filter
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…
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.…