Hunting Magnetic Phases with Total-Energy Spin-Polarized Band Calculations

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Abstract
Comments are made on total energy band calculations as tools for exploring properties of solids; the importance of fixed spin moment calculations is noted. Use of energy - magnetisation curves to locate magnetic phases is described. Detailed results for fcc and bcc Co and Ni and phase diagrams on the magnetisation - volume plane exhibit two new phases for each metal and show that ferromagnetic fcc Co and bcc Ni break down at small volumes and make first order transitions to nonmagnetic phases in a metamagnetic volume range.