کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8961735 | 1646515 | 2018 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural, electronic, magnetic and vibrational properties of half-Heusler NaZrZ (Z = P, As, Sb) compounds
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
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چکیده انگلیسی
The structural, electronic, magnetic and vibrational properties of NaZrP, NaZrAs and NaZrSb half-Heusler alloys have been investigated on the basis of density functional theory and generalized gradient approximation. There are three types of structures for these compounds where type a is the most stable one. It is found that all of these materials are half-metallic ferromagnets with a magnetic moment of 2μB. The half-metallic gaps are estimated to be 0.16, 0.35 and 0.55 eV for Z = P, As and Sb, respectively. The hybridization between s and t2g orbitals of Zr with s and p orbitals of Z leads to half-metallic ferromagnetism in these compounds. The effect of strain on the half-metallic property is also investigated, and we notice that the half-metallicity is conserved up to the lattice compressions of 54.43%, 48.29% and 47.55% for NaZrP, NaZrAs and NaZrSb, respectively. The dynamical stability of these compounds is confirmed using dispersion curves. The Curie temperatures are also estimated to be 501.29 K, 855.49 K and 1348.88 K for NaZrP, NaZrAs and NaZrSb, respectively. Therefore, it seems that NaZrZ (Z = P, As, Sb) could be suitable materials for spin-injector applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 382, Issue 41, 18 October 2018, Pages 3004-3011
Journal: Physics Letters A - Volume 382, Issue 41, 18 October 2018, Pages 3004-3011
نویسندگان
Mahmood Moradi, Nasrin Taheri, Mohammad Rostami,