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Materials Science and Engineering, Chemical and Biological Engineering, Physics and Astronomy, Ames Laboratory

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Implementing van Leeuwen-Baerends (vLB) correction to local density approximation (LDA) exchange functional, we report results from a fast, efficient and first-principles full-potential Nth-order muffin-tin orbital (FP-NMTO) method for self-consistent (non-relativistic) calculations of electronic and structural properties of group IV and III-V semiconductors, where the more complete and compact basis set is critical in improving the electronic and structural properties. Notably, as exemplified in Ge and GaAs, the vLB-corrected LDA within FP-NMTO results agree with experiment on the nature of the direct band-gap in GaAs and indirect (EΓ−L) band-gap in Ge that most semi-local functionals get wrong. Predicted band-gap, lattice constant, and bulk modulus are in good agreement with experiments (for example, for Ge we find 0.86 eV, 5.57\AA, 75 GPa vs. measured: 0.74 eV,5.66\AA, 77.2 GPa), and provide a fast means for accurate estimates of gaps and other properties after self-consistency. We also showcase its application to the structural and electronic properties of 2-dimensional h−BN and h−SiC, again finding good agreement with experiments.


This is a pre-print of the article Datta, Sujoy, Prashant Singh, Chhanda B. Chaudhuri, Debnarayan Jana, Manoj K. Harbola, Duane D. Johnson, and Abhijit Mookerjee. "An improved first-principles density functional theory for the solution of band gap problems in IV and III-V semiconductors." arXiv preprint arXiv:1807.07606 (2018). Posted with permission.

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