کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8153054 | 1524761 | 2018 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The electronic and magnetic properties of V-doped ZnSe at substitutional/interstitial sites
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The spin polarised density functional theory along with self-consistent plane wave pseudopotential is used to investigate the electronic and magnetic properties of V-doped ZnSe at Se and interstitial sites. The generalized gradient approximation is used for the exchange-correlation potential. The equilibrium lattice constants, bulk modulus and its pressure derivatives are calculated. It is found that the lattice parameter enhances while V is at the Se and interstitial sites. The ZnV0.125Se0.875 and ZnV0.25Se with V at the body centre interstitial sites configurations are ferromagnets while ZnV0.25Se0.75 and ZnV0.25Se with V at the edge interstitial sites are antiferromagnets. The antiferromagnetic phase with V at the edge interstitial sites is the most stable. The configuration ZnV0.125Se0.875 is half-metallic with band gap of 0.18â¯eV while the configurations ZnV0.25Se0.75 and ZnV0.25Se with V at the body centre and edge interstitial sites are metallic.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 460, 15 August 2018, Pages 354-360
Journal: Journal of Magnetism and Magnetic Materials - Volume 460, 15 August 2018, Pages 354-360
نویسندگان
Swati Khatta, S.K. Tripathi, Satya Prakash,