Theoretical studies of the ground state properties of the first-row transition metals (Sc to Zn) are conducted using the Stuttgart TB- LMTO program. A low-moment to high-moment (LM-HM) magnetic transition is studied in Sc to Ni when they are constrained to take the FCC crystal structure. FCC Fe is found to occupy a unique position among these metals, as its LM-HM transition occurs when its lattice parameter is less than 2.5% larger than its ground state value. A method is proposed for calculating the Helmholtz free energy of non-magnetic, bulk, crystalline solids consisting of a ...
Theoretical studies of the ground state properties of the first-row transition metals (Sc to Zn) are conducted using the Stuttgart TB- LMTO program. ...