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

Alling, Björn (author): Linköpings universitet,Teoretisk Fysik,Tekniska högskolan

Ruban, Andrei V. (author): KTH,Tillämpad materialfysik,Royal Institute of Technology

Abrikosov, Igor (author): Linköpings universitet,Teoretisk Fysik,Tekniska högskolan

(creator_code:org_t)

2009
2009
English.
In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 79:13

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Abstract Subject headings

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.

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