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  • Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas; Wu, Ping (Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
    By using first-principles approach, the interaction of CO2 with (001) surfaces of six cubic ABO3 perovskites (A = Ba, Sr and B = Ti, Zr, Hf) is studied in detail. We show that CO2 adsorption results in the formation of ...
  • Malyi, Oleksandr; Sopiha, Kostiantyn; Radchenko, Ihor; Wu, Ping; Persson, Clas (Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
    Controlling the thickness dependence of electronic properties for two-dimensional (2d) materials is among the primary goals for their large-scale applications. Herein, employing a first-principles computational approach, ...