DFT Calculations Using Quantum ESPRESSO for Optical and Electronic Properties of Si Crystal

The DFT calculations were performed to study the structural, electronic and optical properties of Si. The open source computer code, Quantum ESPRESSO used is for first-principles electronic structure modeling based on density functional theory. The optimized crystal lattice constant, band gap, densi...

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Veröffentlicht in:	Key engineering materials 2022-08, Vol.928, p.199-206
Hauptverfasser:	Nawaz, Tayyaba, Bashir, Muhammad Hassan, Sohail, Muhammad, Ul Hassan, Syed Mujtaba
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorptivity Crystal lattices Crystal structure Density functional theory Density of states Electronic properties Electronic structure Energy gap First principles Functionals Lattice parameters Mathematical analysis Optical properties Refractivity Source code
Online-Zugang:	Volltext
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