Materials Science and Engineering, Chemical and Biological Engineering, Physics and Astronomy, Ames Laboratory
Journal or Book Title
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.
Datta, Sujoy; Signh, Prashant; Chaudhuri, Chhanda B.; Jana, Debnarayan; Harbola, Manoj K.; Johnson, Duane D.; and Mookerjee, Abhijit, "Simple correction to band-gap problems in IV and III-V semiconductors: an improved, local first-principles density functional theory" (2018). Materials Science and Engineering Publications. 301.