کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1559696 | 1513850 | 2014 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Robust half-metallic ferromagnet of quaternary Heusler compounds ZrCoTiZ(ZÂ =Â Si, Ge, Ga and Al)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Robust half-metallic ferromagnet of quaternary Heusler compounds ZrCoTiZ(ZÂ =Â Si, Ge, Ga and Al) Robust half-metallic ferromagnet of quaternary Heusler compounds ZrCoTiZ(ZÂ =Â Si, Ge, Ga and Al)](/preview/png/1559696.png)
چکیده انگلیسی
A first-principles approach is used to study the structural, electronic and magnetic properties of ZrCoTiZ(Z = Si, Ge, Ga and Al) quaternary Heusler compounds, using full-potential linearized augmented plane wave (FP-LAPW) scheme within the GGA. Our calculations predict that ZrCoTiSi, ZrCoTiGe, ZrCoTiGa and ZrCoTiAl are half-metallic ferromagnets (HMFs) with a HM flip gaps of 1.03, 0.90, 0.68 and 0.59 eV, respectively. The half metallicity is found to be robust with respect to the lattice compression and is maintained up to the lattice constant contraction of 6%, 7%, 9% and 8% for ZrCoTiSi, ZrCoTiGe, ZrCoTiGa and ZrCoTiAl respectively. These compounds show a Slater-Pauling behavior and the total spin magnetic moment per unit cell (mtot) scales with the total number of valence electrons (Nv) following the rule mtot = Nv â 18. The formation enthalpies for both structures are negative indicating stability of these systems against decomposition into stable solid compounds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Condensed Matter - Volume 1, December 2014, Pages 26-31
Journal: Computational Condensed Matter - Volume 1, December 2014, Pages 26-31
نویسندگان
Saadi Berri, Miloud Ibrir, Djamel Maouche, Mourad Attallah,