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Abstract In this study, first-principles calculations are performed to study the structural, electronic, and optical properties of the ternary TlxGa1-xAs alloys in the cubic structure. It is argued that, among… Click to show full abstract
Abstract In this study, first-principles calculations are performed to study the structural, electronic, and optical properties of the ternary TlxGa1-xAs alloys in the cubic structure. It is argued that, among four investigated density functionals, the SOGGA functional gives more accurate structural properties and predicts a linear volume expansion by increasing the thallium concentration. The new mBJ exchange correction method is applied to obtain more reliable electronic properties including energy band gap, band structure, and density of states. It is observed that alloys with x
Journal Title: Computational Condensed Matter
Year Published: 2020
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