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Physically parallel to ferroelectric morphotropic phase boundary, a phaseboundary separating two ferromagnetic phase of different crystallographicsymmetries was found in TbxDy1-xCo2. High-resolution synchrotron XRD has beencarried out to offer experimental evidence for TbxDy1-xCo2. It has been provedthat TbxDy1-xCo2 (0.6<x<0.7) is a morphotropic phase boundary and that thecrystal structures of tetragonal (x<0.6) and rhombohedral (x>0.7) phase isdistorted from a Laves Phase. Here, a first principles calculation provides atheoretical explanation on the origin of MBP in TbxDy1-xCo2 and is alsoprovided for the question of why MPB occurs in TbxDy1-xCo2 alloys.

Role of Electronic Structure in the Morphotropic Phase Boundary of TbxDy1-xCo2 Studied by First-principles Calculation