Hybrid exchange–correlation energy functionals for accurate prediction of the electronic and optical properties of alkaline-earth metal oxides
Sign Up to like & getrecommendations! Published in 2021 at "Materials Science in Semiconductor Processing"
DOI: 10.1016/j.mssp.2021.106092
Abstract: Abstract An essential issue in electro-optical applications is to design materials with appropriate band gaps. In the framework of density functional theory (DFT), the generalized gradient approximation (GGA) and local density approximation (LDA) generally underestimate… read more here.
Keywords: metal oxides; earth metal; properties alkaline; electronic optical ... See more keywords
Structures, Bonding and Sensor Properties of Some Alkaline o-Phthalatocuprates
Sign Up to like & getrecommendations! Published in 2021 at "Materials"
DOI: 10.3390/ma14195548
Abstract: Comprehensive study of the structure and bonding of disodium, dipotassium and diammonium di-o-phthalatocuprates(II) dihydrates has been undertaken. The crystal structure of ammonium o-phthalatocuprate has been determined. The identity of structures of phthalatocuprate chains in potassium… read more here.
Keywords: sensor properties; alkaline phthalatocuprates; bonding sensor; properties alkaline ... See more keywords