کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1615030 1516342 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Large half-metallic gaps in the quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga, Ge): A first-principles study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Large half-metallic gaps in the quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga, Ge): A first-principles study
چکیده انگلیسی

The high Curie temperatures and compatible lattice structure with conventional semiconductors for half-metallic Co2FeZ and Co2CrZ (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 (0 0 1) surfaces with and without antisite defects lose the bulk half-metallicity in CoFeCrSi.


► Half-metallic ferromagnetism in quaternary Heusler alloys CoFeCrZ (Z = Al, Si, Ga, Ge).
► The influence of Coulomb interaction on the half-metallicity of CoFeCrZ.
► Half-metallicity is destroyed at the (0 0 1) surface of CoFeCrSi.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 551, 25 February 2013, Pages 539–543
نویسندگان
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