8 citations · 14 across the 5 of their papers we have counts for
7 papers · 1 filter
3-D Ti/TiN Interface
Prince Gollapalli, Varalakshmi Jalligampala, Kishor Peddapuvvala +2
Interface by definition is two-dimensional (2-D) as it separates 2 phases with an abrupt change in structure and chemistry across the interface. The interface between a metal and i…
Nb Implanted BaO as a Support for Gold Single Atoms
Debolina Misra, Satyesh K. Yadav
Using first-principles modelling based on density functional theory we show that oxides implanted with transition metal can act as support for Au single atoms, which are stable aga…
On the Origin of Precipitation of Transition Metals Implanted in MgO
Debolina Misra, Satyesh K. Yadav
Transition metals implanted in single crystal MgO can precipitate out at grain boundaries or remain embedded in bulk. Using first-principles calculations based on density functiona…
Stability of Implanted Transition Metal Dopants in Rock-salt Oxides
Debolina Misra, Satyesh K. Yadav
Transition metals (TMs) implanted in oxides with rock-salt crystal structures (for example MgO and BaO) are assumed to substitute cations (Mg in case of MgO) from the lattice sites…
Strength of Cu-TiN and Al-TiN interfaces from first-principles
S. K. Yadav, R. Ramprasad, J. Wang +2
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bo…
First-principles modeling of zincblende AlN layer in Al-AlN-TiN multilayers
Satyesh K Yadav, Jian Wang, Xiang-Yang Liu
An unusual growth mechanism of metastable zincblende AlN thin film by diffusion of nitrogen atoms into Al lattice is established. Using first-principles density functional theory,…