TY - JOUR
T1 - Electronic structure and phase stability of A3Ti (A=Fe, Co, Ni, and Cu)
AU - Xu, Jian Hua
AU - Lin, W.
AU - Freeman, A. J.
PY - 1993
Y1 - 1993
N2 - The electronic structure and cohesive properties (including equilibrium lattice constant, bulk modulus, and formation energy) of the intermetallic compounds A3Ti (A=Fe, Co, Ni, and Cu) in their L12, D024, and D022 structures have been studied by means of the self-consistent total-energy linear-muffin-tin-orbital method based on the local-density approximation. The correct phase preference (or stability) of these compounds is obtained. The correlation between the electronic concentration ce (defined as the number of electrons per atom) and the crystal structure found by Beck, Sinha, and Liu can be interpreted in terms of the filling of bonding states in a specific structure showing that the structural stability of A3Ti is predominantly governed by its electron packing in reciprocal space.
AB - The electronic structure and cohesive properties (including equilibrium lattice constant, bulk modulus, and formation energy) of the intermetallic compounds A3Ti (A=Fe, Co, Ni, and Cu) in their L12, D024, and D022 structures have been studied by means of the self-consistent total-energy linear-muffin-tin-orbital method based on the local-density approximation. The correct phase preference (or stability) of these compounds is obtained. The correlation between the electronic concentration ce (defined as the number of electrons per atom) and the crystal structure found by Beck, Sinha, and Liu can be interpreted in terms of the filling of bonding states in a specific structure showing that the structural stability of A3Ti is predominantly governed by its electron packing in reciprocal space.
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U2 - 10.1103/PhysRevB.48.4276
DO - 10.1103/PhysRevB.48.4276
M3 - Article
AN - SCOPUS:35949006344
SN - 0163-1829
VL - 48
SP - 4276
EP - 4286
JO - Physical Review B
JF - Physical Review B
IS - 7
ER -