Physical review. B, Solid state · 1977 · 63 citations · 3 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryComputational Materials ScienceQuantum ChemistryAb Initio MethodsDensity Functional TheoryElectronic Band StructureElectronic StructureElectronic Structure Of SolidsMolecular Orbital TheoryBand Structure CalculationBand Structure ComputationBand TheoryBasis Set EffectsElectronic Band TheoryPeriodic Electronic Structure
The band structure of aluminum has been calculated self-consistently using a linear combination of Gaussian orbitals method with a basis set of 60 wave functions. Many improvements have been made in computational methods with respect to the previous work of Tawil and Singhal, particularly in regard to the exchange potential. The resulting band structure is in much better agreement with experiment in several significant aspects.
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Energy bands in ferromagnetic nickel
C. S. Wang, J. Callaway · Physical review. B, Solid state · 1977 · 405 citations