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(Color online) Side view of the atomic configurations for orthorhombic TiNiSi [(a) and (d)] and hexagonal -type [(c) and (f)] structures in . The small, medium (white), and large circles denote Ge, Co, and Mn atoms, respectively. Structures (a)–(c) are for and (d)–(f) for . The intermediate structures [(b) and (e)] correspond to transition step 8 in Fig. 3.
Calculated total energy as a function of the magnetic moment for orthorhombic TiNiSi and hexagonal -type with , 0.125, and 0.25.
Relative total energy and magnetic moment near the first-order -type structural transition for with , 0.125, and 0.25. Selected structural configurations are shown in Fig. 1.
Calculated lattice parameters (, , and in Å), cell volume ( in ), and magnetic moment ( in ) compared to experimental data and the Curie temperature ( in K) for .
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