کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5459606 | 1516185 | 2017 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Competing rhombohedral and monoclinic crystal structures in MnPn2Ch4 compounds: An ab-initio study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Competing rhombohedral and monoclinic crystal structures in MnPn2Ch4 compounds: An ab-initio study Competing rhombohedral and monoclinic crystal structures in MnPn2Ch4 compounds: An ab-initio study](/preview/png/5459606.png)
چکیده انگلیسی
Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn2Ch4 compounds, where pnictogen metal atoms (Pn) are Sb and Bi; chalcogens (Ch) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn2Ch4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 709, 30 June 2017, Pages 172-178
Journal: Journal of Alloys and Compounds - Volume 709, 30 June 2017, Pages 172-178
نویسندگان
S.V. Eremeev, M.M. Otrokov, E.V. Chulkov,