کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8160138 | 1525103 | 2018 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Formation energetics and magnetism in Ca/TM doped CaZrO3: DFT investigation
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
Spin-polarized density functional theory is used to investigate the formation energetics and magnetic properties of Ca/transition metal TM (TMâ¯=â¯Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped CaZrO3 systems. A strong interdependence of formation energy and TM dopant size (ionic radii) is evident, which increases solely with the increase of dopant atomic number. Our results elucidate that Co@Zr, Cr@Zr, Fe@Zr, and V@Zr doped systems show half-metallic nature due to partial filling of d-orbitals with a reasonable charge carrier density of â¼1021â¯cmâ3, while Ca@Zr and Cu@Zr doped systems exhibit p-type ferromagnetism because of deficiency of electrons. In contrast, Sc-dopant reveals as p-type non-magnetic due to strong hybridization. Furthermore, Ti@Zr, Mn@Zr, and Ni@Zr doped CaZrO3 systems, depict non-magnetic behavior. Interestingly, Mn@Zr doped system contains high magnetic moment of 3μB and show insulating nature. The findings of present calculations yield a wide avenue for practical applications of these doped systems in spintronics.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 546, 1 October 2018, Pages 54-58
Journal: Physica B: Condensed Matter - Volume 546, 1 October 2018, Pages 54-58
نویسندگان
Saadiya Azam, S. Nazir,