کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1812043 1025606 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural, elastic, electronic and optical properties of a new layered-ternary Ta4SiC3 compound
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Structural, elastic, electronic and optical properties of a new layered-ternary Ta4SiC3 compound
چکیده انگلیسی

We propose a new layered-ternary Ta4SiC3 with two different stacking sequences (α- and β-phases) of the metal atoms along c axis and study their structural stability. The mechanical, electronic and optical properties are then calculated and compared with those of other compounds M4AX3 (M=V, Nb, Ta; A=Al, Si and X=C). The predicted compound in the α-phase is found to possess higher bulk modulus than these compounds. The independent elastic constants of the two phases are also evaluated and the results discussed. The electronic band structures for α- and β-Ta4SiC3 show metallic conductivity. Ta 5d electrons are mainly contributing to the total density of states (DOS). We see that the hybridization peak of Ta 5d and C 2p lies lower in energy and the Ta 5d-C 2p bond is stronger than Ta 5d-Si 3p bond. Further an analysis of the different optical properties shows the compound to possess improved behavior compared to similar types of compounds.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issue 2, 15 January 2011, Pages 275–279
نویسندگان
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