Abstract:We present results from ab-initio, self-consistent calculations of electronic and related properties for the ground state of cubic lithium selenide (Li 2 Se). We employed a local density approximation (LDA) potential and performed computations following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). This method verifiably leads to the ground state of materials without employing over-complete basis sets. We present the calculated electronic energies, total and partial… Show more
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