Inorganic Chemistry Frontiers · 2023 · 31 citations · 74 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsMaterials PhysicsOptical MaterialsElectronic Band StructureInfrared Optical MaterialsNonlinear Optical MaterialsNonlinear OpticsWide Band Gap SemiconductorsWide-bandgap SemiconductorsBand GapBand Structure EngineeringElectronic Band GapInfrared Nonlinear Optical MaterialsInorganic Nonlinear Optical MaterialsNonlinear Optical CrystalsSemiconductor Infrared MaterialsZinc Sulfides
Based on the “electronic structure engineering bucket effect”, a new AEM-containing sulfide BaZnGeS 4 with a wide band gap (∼3.36 eV) and large SHG response ( ∼ 0.8× AGS) has been designed and synthesized via high-temperature solid-state reactions.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
A short history of<i>SHELX</i>
George M. Sheldrick · Acta Crystallographica Section A Foundations of Crystallography · 2007 · 87.4K citations · Full text
Norm-Conserving Pseudopotentials
D. R. Hamann, M. Schlüter, Chun-Yueh Chiang · Physical Review Letters · 1979 · 4.4K citations
Natural Sciences, Chemistry, Physics +13