This work was supported by the National Natural Science Foundation of China (Grant No. U1304111), the Program for Science & Technology Innovation Talents in Universi- ties of Henan Province (Grant No. 14HASTIT039), and the Inno-vation Team of Henan University of Science and Technology (Grant No. 2015XTD001).
First-principles calculations of the structural, optical, and thermal properties of Cr2AlB2 are performed using the pseudopotential plane-wave method within the generalized gradient approximation (GGA). Calculation ...