Peculiar magnetic properties of NC۶ and NC۱۲ layered compounds from first principles
Publish Year: 1397
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_JTAP-12-3_007
تاریخ نمایه سازی: 24 بهمن 1400
Abstract:
AbstractIn the context of characterizing nitrogen-poor carbonitrides for different applications, identification of an unusual onset of spin polarization of N(p) states has been shown. A full saturation up to ۳ μB is demonstrated in extended two-dimensional carbon networks of NC۶ and NC۱۲ hexagonal structures refined based on density functional theory calculations. From establishing the energy–volume equations of states in both compounds assuming spin-degenerate (non-spin-polarized) and spin-polarized configurations, the ground state is identified as ferromagnetic. The variation of magnetization with volume points to strongly ferromagnetic behavior.
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Lebanese German University (LGU)