Journal of Physics C Solid State Physics · 1975 · 380 citations · 9 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsSolid State PhysicsSolid-state ChemistryAb Initio MethodsDensity Functional TheoryElectronic Band StructureElectronic StructureElectronic Structure Of SolidsMixed-valence CompoundsBand Structure CalculationCharge Density AnalysisElectronic Structure TheoryExchange-correlation FunctionalsFirst-principles Electronic StructurePlane-wave Basis SetsValence Band StructureValence Electron Structure
By using the augmented-plane-wave method in connection with the X alpha method for exchange, the self-consistent band structures for eight compounds have been calculated. By means of the wavefunctions, a charge analysis is presented. The Slater-Koster LCAO interpolation scheme is applied to yield accurate densities of states and partial densities of states.
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Simplified LCAO Method for the Periodic Potential Problem
J. C. Slater, G. F. Koster · Physical Review · 1954 · 5.2K citations