کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5490429 | 1524780 | 2017 | 25 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles study of magnetic and electronic properties of A2BBâ²O6 (A = Ba, Sr) (BBâ²Â = FeRe, MnMo, and MnRe) double perovskites
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First principles study of magnetic and electronic properties of A2BBâ²O6 (A = Ba, Sr) (BBâ²Â = FeRe, MnMo, and MnRe) double perovskites First principles study of magnetic and electronic properties of A2BBâ²O6 (A = Ba, Sr) (BBâ²Â = FeRe, MnMo, and MnRe) double perovskites](/preview/png/5490429.png)
چکیده انگلیسی
Full-potential linearized augmented plane wave (FP-LAPW) method is applied to calculate the structural, electronic and magnetic properties of A2BBâ²O6 (A = Ba, Sr) and (BBâ²Â = FeRe, MnMo, and MnRe). The structural properties in cubic phase are studied at optimized volume. Electronic band structures are calculated by using the most efficient modified generalized gradient approximation for both spin-channels. This revealed that these materials have metallic behavior while some revealed half metallic behavior in generalized gradient approximation plus Hubbard parameter (GGA+U). Spin orbit (SO) coupling effects added to GGA+U reveal that all the compounds have semiconducting nature in both spin channels. Density of states shows that valence band has the majority O-2p state character while conduction band is dominated by the Fe/Re, Mn/Mo, and Mn/re-d state. The evaluated magnetic moment shows the utility of these compounds for the spintronics applications of these compounds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 441, 1 November 2017, Pages 113-123
Journal: Journal of Magnetism and Magnetic Materials - Volume 441, 1 November 2017, Pages 113-123
نویسندگان
Shabir Ali, Wilayat Khan, G. Murtaza, M. Yaseen, Shahid M. Ramay, Asif Mahmood,