29 citations · 72 across the 4 of their papers we have counts for
4 papers
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…
Tailoring electronic properties of multilayer phosphorene by siliconization
Oleksandr I. Malyi, Kostiantyn V. Sopiha, Ihor Radchenko +2
Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-…
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…
Evaluation of Phosphorene as Anode Material for Na-ion Batteries from First Principles
Vadym V. Kulish, Oleksandr I. Malyi, Clas Persson +1
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption…