Effect of thermal expansion, electronic excitations, and disorder on the Curie temperature of Ni1-xCuxMnSb alloys

• We demonstrate the importance of thermal effects such as temperature-induced electronic, magnetic and vibrational excitations, as well as structural defects in the first-principles calculations of the magnetic critical temperature of complex alloys using half-Heusler Ni1-xCuxMnSb alloys as a case study. The thermal lattice expansion and one-electron excitations have been accounted for self-consistently in the Curie temperature calculations. In the Ni-rich region, electronic excitations, thermal expansion, and structural defects substantially decrease the calculated Curie temperature. At the same time, some defects are shown to increase T-C in Cu-rich samples.

Nyckelord

ab initio calculations

antimony alloys

copper alloys

Curie

temperature

defect states

ferromagnetic materials

manganese alloys

nickel alloys

thermal expansion

half-metallic ferromagnets

magnetic-properties

nimnsb

behavior

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