365 citations · 1.1k across the 47 of their papers we have counts for
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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…
Optical properties of Cu2ZnSn(SxSe1-x)4 by first-principles calculations
Sergiy Zamulko, Kristian Berland, Clas Persson
Structural, electronic and optical properties of Cu2ZnSn(SxSe1-x)4 semiconductors are studied theoretically for different concentration of S and Se anions. The optical properties a…
Thermoelectric transport of GaAs, InP, and PbTe: Hybrid functional with interpolation versus scissor-corrected generalized gradient approximation
Kristian Berland, Clas Persson
Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. I…