期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 551, 期 -, 页码 539-543出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2012.11.077
关键词
Half-metallicity; Heusler alloys; First-principles calculations
资金
- National Natural Science Foundation of China [11004066, 11074081, 11274130]
- Research Fundation for the Doctoral Program of Higher Education of China [20100142120080, 20090142110063]
- Hubei Province Natural Science Foundation of China [2008CDB002]
The high Curie temperatures and compatible lattice structure with conventional semiconductors for half-metallic Co(2)FeZ and Co(2)CrZ (Z = Al, Si, Ga, Ge) inspired us to design new quaternary Heusler half-metallic ferromagnets CoFeCrZ. Our first-principles calculations show that, within generalized gradient approximation for the electronic exchange-correlation functional, both CoFeCrGa and CoFeCrGe are nearly half-metals, while both CoFeCrAl and CoFeCrSi exhibit excellent half-metallic ferromagnetism with the large half-metallic gaps of 0.16 and 0.28 eV, respectively. The half-metallicity of CoFeCrAl and CoFeCrSi is robust against the lattice compression (up to 7% and 4%, respectively). We also reveal that the half-metallicity is lost for both CoFeCrAl and CoFeCrGa but retentive for both CoFeCrSi and CoFeCrGe when the Coulomb interactions are considered. In addition, both CoFe- and CrSi-terminated (001) surfaces with and without antisite defects lose the bulk half-metallicity in CoFeCrSi. (C) 2012 Elsevier B.V. All rights reserved.
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