Browsing NTNU Open by Author "Kumar Mishra, Abhishek"
Now showing items 1-3 of 3
-
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 ... -
Pd-Functionalized ZnO:Eu Columnar Films for Room-Temperature Hydrogen Gas Sensing: A Combined Experimental and Computational Approach
Lupan, Christian; Khaledialidusti, Rasoul; Kumar Mishra, Abhishek (Peer reviewed; Journal article, 2020)Reducing the operating temperature to room temperature is a serious obstacle on long-life sensitivity with long-term stability performances of gas sensors based on semiconducting oxides, and this should be overcome by new ... -
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 ...