Ab initio Insight of the Electronic, Structural, Mechanical and Optical Properties of X$$_3$$P$$_2$$ (X= Mg, Ca) from GGA and Hybrid Functional (HSE06)
K. Bougherara, Samah Al‐Qaisi, A. Laref, Tuan V. Vu, P. Raics
Topics & Concepts
Band gapMaterials scienceHybrid functionalDensity functional theoryAb initioBulk modulusDirect and indirect band gapsAb initio quantum chemistry methodsElectronic structureCrystallographyComputational chemistryOptoelectronicsMoleculeChemistryComposite materialOrganic chemistryBoron and Carbon Nanomaterials ResearchMXene and MAX Phase MaterialsSemiconductor materials and interfaces