STRUCTURAL AND THERMODYNAMIC PROPERTIES OF 3D TRANSITION-METALS - PSEUDOPOTENTIAL THEORY REVISITED

Structural and thermodynamic properties of 3d transition metals are ca lculated in terms of the pseudopotential theory. The s-p and d electro ns are treated in a pseudoadiabatic approximation in such a way that t he s-p and d electrons are treated separately under the same footing. The s-p electrons are treated in terms of the conventional second orde r pseudopotential theory, while the tightly bound d electrons are trea ted in terms of the Wills-Harrison prescription that makes use of the Friedel rectangular electron density of states (DOS) model. The predic tions of the structural phase stability and other relevant thermodynam ic properties are found to be consistent with experiments for almost a ll of the metals.