期刊
PHYSICAL REVIEW B
卷 79, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.134417
关键词
ab initio calculations; antimony alloys; copper alloys; Curie temperature; defect states; ferromagnetic materials; manganese alloys; nickel alloys; thermal expansion
资金
- Swedish Research Council (VR)
- Goran Gustafsson Foundation for Research in Natural Sciences and Medicine
- Swedish National Infrastructure for Computing (SNIC)
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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