Understanding the complex metallic element Mn. II. Geometric frustration in β−Mn, phase stability, and phase transitions
In the preceding paper [D. Hobbs, J. Hafner, and D. Spišák, Phys. Rev. B 68, 014407 (2003)], we have started an ab initio spin-density-functional study of the complex structural and magnetic phase behaviors of Mn by a detailed investigation of α−Mn. It was shown that the complex crystalline and noncollinear antiferromagnetic structures are the results of the conflicting tendencies to maximize simu
