RSC Advances · 2019 · 32 citations · 76 references
Natural SciencesMaterials SciencePhysicsMaterials ChemistryMaterials PhysicsSolid-state ChemistryAb Initio MethodsChemical BondingCrystal ChemistryElectronic Band StructureMolecular BondingStrength PropertiesAtomic BondingBand GapBond AnglesBond BreakingBond LengthsCohesionElastic ConstantsIndirect Band Gap
A first-principles approach is used to systematically investigate the role of sp<sup>2</sup>and sp<sup>3</sup>hybridized bonds on the structural, mechanical, and electronic properties in a new BN phase (denoted Hex-(BN)<sub>12</sub>).
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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
First principles methods using CASTEP
Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text
Natural Sciences, Chemistry, Physics +17