First-principles studies on Ti_3Si_(0.5)Ge _(0.5)C_2 under pressure

Feng W.; Hu H.; Cui S.Zhang G.Lv Z.Wu C.

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First-principles studies on Ti_3Si_(0.5)Ge _(0.5)C_2 under pressure

机译：First-principles studies on Ti_3Si_(0.5)Ge _(0.5)C_2 under pressure

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The structural, electronic and elastic properties of Ti_3Si _(0.5)Ge_(0.5)C_2 have been investigated by using the pseudopotential plane-wave method within the density-functional theory. Our calculated equation of state (EOS) is consistent with the experimental results. The density of states (DOS) indicates that Ti_3Si_xGe _(1-x)C_2 (x=0, 0.5, 1.0) are metallic, and these compounds have nearly the same electrical conductivity. The elastic constants for Ti _3Si_(0.5)Ge_(0.5)C_2 are obtained at zero pressure, which is compared to Ti_3SiC_2 and Ti _3GeC_2. We can conclude that Ti_3Si _(0.5)Ge_(0.5)C_2 is brittle in nature by analyzing the ratio between bulk and shear moduli. There appears to be little effect on the electronic and elastic properties with the Ge substitution to Si atoms in Ti_3SiC_2.

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来源
《Solid State Communications》 |2011年第21期|1564-1567|共4页
作者
Feng W.; Hu H.; Cui S.Zhang G.Lv Z.Wu C.;
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School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252059, China;

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正文语种英语
中图分类固体物理学;
关键词
A. Metals; D. Elastic properties; D. Electronic structure; E. Ab initio calculations;

First-principles studies on Ti_3Si_(0.5)Ge _(0.5)C_2 under pressure

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