Physical Chemistry Chemical Physics · 2022 · 23 citations · 50 references
Natural SciencesMaterials SciencePhysicsInorganic ChemistryMaterials ChemistrySolid State PhysicsAb Initio MethodsAb Initio Structure PredictionCoordination ChemistryCrystal ChemistryCrystal EngineeringHost-guest ChemistryBand GapBand Gap TuningClathratesCritical TemperatureEnthalpyIndirect Band GapSpecific EnthalpyTunable Materials
The identification of superconducting and superhard B–C framework clathrate materials based on first-principles density functional theory calculations.
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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
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Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations
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