کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
11006960 1513835 2018 23 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab-initio investigation of structural, electronic, magnetic, and thermodynamic properties of XPt3 (X=V, Cr, Mn, and Fe) intermetallic compounds
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
Ab-initio investigation of structural, electronic, magnetic, and thermodynamic properties of XPt3 (X=V, Cr, Mn, and Fe) intermetallic compounds
چکیده انگلیسی
We present first-principles calculations of the structural, electronic and magnetic properties of XPt3 (X = V, Cr, Mn and Fe) compounds in the L12 structure. The computational method is based on the full-potential linearized augmented plane wave method (FP-LAPW). The exchange and correlation energy is described in the local density approximation (LDA) and generalized gradient approximation (GGA). The results obtained are in a good agreement with experimental and theoretical values concerning the lattice constant and the total and local magnetic moments. The LDA is found to underestimate the equilibrium lattice constant and give a larger total energy compared to the GGA calculations. Using the quasi-harmonic Debye model, the effect of pressure P and temperature T on the bulk modulus B0, lattice volumeV0, thermal expansion coefficient α, Debye temperature ӨD, heat capacity Cv and entropy S for these compounds are investigated for the first time.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Condensed Matter - Volume 16, September 2018, e00328
نویسندگان
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