کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1799922 1524869 2014 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic structure, Fermi surface and optical properties of metallic compound Be8(B48)B2
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Electronic structure, Fermi surface and optical properties of metallic compound Be8(B48)B2
چکیده انگلیسی
The band structure, density of states, electronic charge density, Fermi surface and optical properties for B8(Be48)B2 compound has been investigated in the support of density functional theory (DFT). The atomic positions of B8(Be48)B2 compound were optimized by minimization of the forces acting on the atoms using the full potential linear augmented plane wave (FPLAPW) method. We have employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engal-Vosko GGA (EVGGA) to indulgence the exchange correlation potential by solving Kohn-Sham equations. The result shows that the compound is metallic with sturdy hybridization near the Fermi energy level (EF). The density of states at Fermi energy, N(EF), is determined by the overlaping between B-p, B-s and Be-s states. This overlaping is strong enough indicating metallic origin with different values of N(EF). These values are 16.4, 16.27 and 14.89 states/eV, and the corresponding bare linear low-temperature electronic specific heat coefficient (γ) is found to be 2.84, 2.82 and 2.58 mJ/mol K2 for EVGGA, GGA and LDA respectively. There exists a strong hybridization between B-s and B-p states, also between B-s and Be-p states around the Fermi level. The Fermi surface is composed of three sheets. These sheets consist of set of holes and electrons. The bonding features of the compounds are analyzed using the electronic charge density in the (101 and −101) crystallographic planes and also the analyzing of charge density shows covalent bonding between B and B. The linear optical properties are also deliberated and discussed in particulars.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 351, February 2014, Pages 98-103
نویسندگان
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