Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor

Abstract

The correct treatment of d electrons is of prime importance in order to predict the electronic properties of the prototype chalcopyrite semiconductors. The effect of d states is linked with the anion displacement parameter u, which in turn influences the bandgap of these systems. Semilocal exchange-correlation functionals which yield good structural properties of semiconductors and insulators often fail to predict reasonable u because of the underestimation of the bandgaps arising from the strong interplay between d electrons. In the present study, we show that the meta-generalized gradient approximation (meta-GGA) obtained from the cuspless hydrogen density (MGGAC) [Phys. Rev. B 100, 155140 (2019)] performs in an improved manner in apprehending the key features of the electronic properties of chalcopyrites, and its bandgaps are comparative to that obtained using state-of-art hybrid methods. Moreover, the present assessment also shows the importance of the Pauli kinetic energy enhancement factor, $\alpha =(\tau -{\tau }^W)/{\tau }^{unif}$ in describing the d electrons in chalcopyrites. The present study strongly suggests that the MGGAC functional within semilocal approximations can be a better and preferred choice to study the chalcopyrites and other solid-state systems due to its superior performance and significantly low computational cost.

arXiv comment12 pages, 8 figures

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