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cond-mat.mtrl-sci2013
Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100)
Norina A. Richter, Sabrina Sicolo, Sergey V. Levchenko +2
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-fun…
cond-mat.mtrl-sci2013★ 83 cited
Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx
Saswata Bhattacharya, Sergey V. Levchenko, Luca M. Ghiringhelli +1
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pres…