کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1801976 1024586 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Stability of Ferromagnetism in Fe, Co, and Ni Metals under High Pressure with GGA and GGA+U
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Stability of Ferromagnetism in Fe, Co, and Ni Metals under High Pressure with GGA and GGA+U
چکیده انگلیسی

The stability of the ferromagnetic state in Fe, Co, and Ni metals under high pressure is investigated using generalized gradient approximation (GGA) and GGA+U within the density functional theory (DFT). It is found that the ferromagnetic state under pressure is very different for Fe, Co, and Ni metals, and is closely associated with the crystal structure. In the case of Fe, a ferromagnetic bcc ground state is obtained at ambient pressure and a nonmagnetic hcp ground state is found at pressure around 12 and 115 GPa for GGA and GGA+U, respectively. For Co, the phase transition from a ferromagnetic hcp to a nonmagnetic fcc is found around 107 GPa for GGA. In contrast to Fe and Co, a ferromagnetic fcc state in Ni is maintained even at 200 GPa. The calculated results suggest that the suppression of ferromagnetism in Fe, Co, and Ni is due to pressure-induced decrease of the density of state at the Fermi level.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 322, Issue 6, March 2010, Pages 653–657
نویسندگان
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