Blar i NTNU Open på forfatter "Kumar Mishra, Abhishek"
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CO2 Adsorption and Activation on the (110) Chalcopyrite Surfaces: A Dispersion-Corrected DFT + U Study
Khaledialidusti, Rasoul; Kumar Mishra, Abhishek; Barnoush, Afrooz (Journal article; Peer reviewed, 2019)We have used the density functional theory within the plane-wave framework to understand the reconstruction of most stable (110) chalcopyrite surfaces. Reconstructions of the polar surfaces are proposed, and three different ... -
Temperature-dependent properties of magnetic CuFeS2 from first-principles calculations: Structure, mechanics, and thermodynamics
Khaledialidusti, Rasoul; Kumar Mishra, Abhishek; Barnoush, Afrooz (Journal article; Peer reviewed, 2019)Chalcopyrite (CuFeS2) is an antiferromagnetic semiconductor with promising magnetic and electrical properties, although these properties are not yet completely understood. The structural, magnetic, and electronic properties ...