کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1809928 1525221 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study of electronic and magnetic properties of FeCl3-based graphite intercalation compounds
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First-principles study of electronic and magnetic properties of FeCl3-based graphite intercalation compounds
چکیده انگلیسی

The structural, electronic and magnetic properties of stage-1 and -2 FeCl3-based graphite intercalation compounds (GICs) are studied in the framework of the GGA+U implementation of density functional theory. The intercalation process extends the c-axis remarkably and modulates the band structure of graphite to p-type doped. A linearly dispersing band structure is observed for stage-1 GIC. The carrier density shows a weak descending tendency from stage-1 GIC to stage-2 GIC. The dependence of the energy level positions of Fe 3d orbitals on parameter U is strong. With the increase of U, the spin-up states move to the deeper energy levels, while the spin-down states move to the shallower energy levels. Stage-1 GIC has antiferromagnetic (AFM) order and stage-2 GICs has ferromagnetic (FM) orders at the ground states, and two combinative effects are proposed to explain the origin of the magnetic transformation from stage-1 GIC to stage-2 GIC.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 425, 15 September 2013, Pages 72–77
نویسندگان
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