Quaternary diamond-like semiconductors (DLSs) are of interest for their electrical, photovoltaic, and nonlinear optical properties.  Density functional theory (DFT) calculations are potentially useful, because many physical properties of a material can be predicted based upon analysis of its electronic structure, such as band gap energy.  First principle calculations were used to calculate the electronic structure of a quaternary DLS using the WIEN2k package for materials science.  WIEN2k utilizes the full potential linearized augmented plane wave method (LAPW) for calculating crystal properties.  First, the electronic structure calculations of several known materials were performed in order to validate the method of calculating electronic structure with WIEN2k.  The band structure, density of states, and electron density for a new lithium-containing DLS were calculated, The results will be compared to ternary DLSs found in the literature.

Electronic structure calculations for quaternary diamond-like semiconductors using density functional theory

243rd National Meeting (2012)

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