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cond-mat.mtrl-sci2018
Suppression of Surfaces States at Cubic Perovskite (001) Surfaces by CO Adsorption
Kostiantyn V. Sopiha, Oleksandr I. Malyi, Clas Persson +1
By using first-principles approach, the interaction of CO with (001) surfaces of six cubic ABO perovskites (A = Ba, Sr and B = Ti, Zr, Hf) is studied in detail. We show…
cond-mat.mtrl-sci2017★ 20 cited
Band Gap Modulation of SrTiO3 upon CO2 Adsorption
Kostiantyn V. Sopiha, Oleksandr I. Malyi, Clas Persson +1
CO2 chemisorption on SrTiO3(001) surfaces is studied using ab initio calculations in order to establish new chemical sensing mechanisms. We find that CO2 adsorption opens the mater…