TITLE:
Accurate, Calculated Electronic and Related Properties of Zinc Blende ZnSe
AUTHORS:
Moussa Diawara, Yacouba Issa Diakite, Yuriy Malozovsky, Diola Bagayoko
KEYWORDS:
BZW-EF Method, Self-Consistent, Ground State, Basis Sets
JOURNAL NAME:
Journal of Modern Physics,
Vol.17 No.10,
October
8,
2026
ABSTRACT: Presently known technological applications of ZnSe-based devices partly motivated this study which illustrates how one can perform accurate calculations of properties of semiconductors in the framework of density functional theory (DFT). Unlike numerous, previous DFT results, ours for ZnSe are in agreement with available, corresponding experimental findings. In particular, our calculated band gap of 2.65 eV is in excellent agreement with experiment. In addition to the band structure, we also report the calculated eigenvalues at high symmetry points, the total and partial densities of states, and the curve of the total energy versus the lattice constant. We employed a local density functional approximation (LDA) potential and the linear combination of Gaussian orbitals. As explained below, the use of successively augmented basis sets, starting with the minimum basis set or one slightly larger, to perform self-consistent calculations leads to a generalized minimization of the energy content of the Hamiltonian down to the absolute minima of the occupied energies, i.e., the ground state. This process guarantees that our calculations strictly adhere to the two DFT theorems and produce results that possess the full physical content of DFT and agree with experiment.