کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8157719 | 1524870 | 2014 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab-initio investigation of half-metallic ferromagnetism in half-Heusler compounds XYZ (X=Li, Na, K and Rb; Y=Mg, Ca, Sr and Ba; Z=B, Al and Ga)
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The structural, electronic and magnetic properties of XYZ compounds (X=Li, Na, K and Rb; Y=Mg, Ca, Sr and Ba; Z=B, Al and Ga) in half-Heusler phase are studied by first principles calculations within density-functional theory. From the spin-polarized calculations, it is found that the compounds XCaB, XSrB, XBaB and LiBaGa are ferromagnetic and metallic whereas the other compounds XMgB, XYAl and XYGa except LiBaGa are non-magnetic and metallic. Among the compounds which exhibit ferromagnetism, XCaB and XSrB (X=Li, Na, and K) exhibit half-metallic (HM) property with an integer magnetic moment of 2.0μB per formula unit at their equilibrium volume. However, other compounds such as RbCaB, RbSrB and XBaB (X=Li, Na, K and Rb) are so-called nearly HMFs and exhibit HMF property at their expanded volume. The magnetic moment mainly originates from the strong spin-polarization of np electrons of Z (B and Ga) atoms and partial involvement of nd electrons of Y atoms. The robustness of half-metallicity against the lattice constant is also calculated. The absence of transition-metal atom makes these compounds important model systems for the study of origin and properties of half-metallic ferromagnetism of s-p electron systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 350, January 2014, Pages 167-173
Journal: Journal of Magnetism and Magnetic Materials - Volume 350, January 2014, Pages 167-173
نویسندگان
R. Umamaheswari, M. Yogeswari, G. Kalpana,