Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory by Teshome Gerbaba Edossa, Menberu Mengasha Woldemariam

“…Zinc blende (zb) and wurtzite (wz) structure of cadmium sulfide (CdS) are analyzed using density functional theory within local density approximation (LDA), generalized gradient approximation (GGA), Hubbard correction (GGA + U), and hybrid functional approximation (PBE0 or HSE06). …”
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Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory by Falko Schmidt, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, W. G. Schmidt, Arno Schindlmayr

“…We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. …”
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Revisiting the Zinc-Blende/Wurtzite Heterocrystalline Structure in CdS by Zhaohui Zhou, Mingtao Li, Po Wu, Liejin Guo

“…The band offset at CdS zinc-blende (ZB)/wurtzite (WZ) heterocrystalline interface was revisited using the first principles calculations with the local density approximation (LDA), generalized gradient approximation (GGA), and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. …”
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Computational Investigation of the Electronic and Optical Properties of Planar Ga-Doped Graphene by Nicole Creange, Costel Constantin, Jian-Xin Zhu, Alexander V. Balatsky, Jason T. Haraldsen

“…Using density functional theory with a local density approximation, we simulate the electronic band structure and show the effects of impurity doping (0–3.91%) in graphene on the electron density, refractive index, optical conductivity, and extinction coefficient for each doping percentage. …”
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