Density Functional Theory Analysis of Structural, Electronic, and Optical Properties of Mixed-Halide Orthorhombic Inorganic Perovskites
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DOI: 10.1021/acsomega.1c04806
Abstract: Inorganic metal-halide perovskites hold a lot of promise for solar cells, light-emitting diodes, and lasers. A thorough investigation of their optoelectronic properties is ongoing. In this study, the accurate modified Becke Johnson generalized gradient approximation… read more here.
Keywords: theory analysis; gga method; density functional; optical properties ... See more keywords
Study of La Doping on the Electronic Structure and Magneto-Optical Properties of ZnO by GGA+U Method
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DOI: 10.3390/cryst13050754
Abstract: Based on the density functional theory, the effect of rare-earth La doping at different concentrations on the electronic structure, optical properties, and magnetic properties of ZnO was calculated by using the GGA+U method under the… read more here.
Keywords: electronic structure; zno system; gga method; doped zno ... See more keywords