کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5490962 1524786 2017 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Prediction of half-metallic properties in TlCrS2 and TlCrSe2 based on density functional theory
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Prediction of half-metallic properties in TlCrS2 and TlCrSe2 based on density functional theory
چکیده انگلیسی
Half-metallic properties of TlCrS2, TlCrSe2 and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). The results of calculations show that TlCrS2 and TlCrSSe are half-metals with energy gap (Eg) ∼0.12 eV for spin-down channel. Strong hybridization of p-state of chalchogen and d-state of Cr leads to bonding and antibonding states and subsequently to the appearance of a gap in spin-down channel of TlCrS2 and TlCrSSe. In the case of TlCrSe2, there is a partial hybridization and p-state is partially present in the DOS at Fermi level making this compound nearly half-metallic. The present calculations revealed that total magnetic moment keeps its integer value on a relatively wide range of changes in volume (−10% ÷ 10%) for TlCrS2 and TlCrSSe, while total magnetic moment of TlCrSe2 decreases with increasing volume approaching to integer value 3 μB.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 435, 1 August 2017, Pages 69-75
نویسندگان
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