Journal of Physics Condensed Matter · 1998 · 198 citations · 12 references
Natural SciencesPhysicsCondensed Matter PhysicsMaterials PhysicsSolid State PhysicsAtomic Energy LevelsDensity Functional TheoryElectronic Band StructureFree EnergyMetalsBulk DensityElectron DensityElectron Work FunctionFermi LevelPolarizationSpontaneous PolarizationWork FunctionWork Function Determination
On the basis of Brodie's definition of the work function and the length of spontaneous polarization of plasma, the following new formula for calculation of the work functions of elements has been derived: , where is the electron density parameter expressed in units of the Bohr radius, is the Fermi energy and is an empirical constant ( for the alkali metals, Ca, Sr, Ba, Ra and Tl, whereas for the remaining elements). The density parameter was calculated from the atomic mass, the bulk density of the element and the assessed number of free electrons per atom which is equal to the nominal valence of the element or, in the case of transition metals, close to this number (within ).
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