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cond-mat.mtrl-sci2020
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…
cond-mat.mtrl-sci2020
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…
cond-mat.mtrl-sci2019
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…