Structure of the ternary carbide Ti3SnC2 from ab initio calculations

Kanoun MB; Jaouen M

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Structure of the ternary carbide Ti3SnC2 from ab initio calculations

机译：从头算计算三元碳化物Ti3SnC2的结构

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We have investigated the structural properties and electronic structure of the recently discovered layered ternary Ti3SnC2 using the first-principles all-electron full-potential augmented plane wave method within the generalized-gradient approximation and the local density approximation. The lattice constants obtained after geometry optimization are in good agreement with experiment data and the bulk modulus is predicted. The band structure shows that the electrical conductivity is metallic and anisotropic with a high density of states at Fermi level. The analysis of the projected local density of states shows that the major hybrids come from Ti d and C p states.

机译：我们在广义梯度近似和局部密度近似中，使用第一性原理全电子全能增强平面波方法研究了最近发现的层状三元Ti3SnC2的结构性质和电子结构。几何优化后获得的晶格常数与实验数据非常吻合，并且可以预测体积模量。能带结构表明，电导率是金属的并且是各向异性的，并且在费米能级具有高的状态密度。对预测的局部态密度的分析表明，主要的杂化体来自Ti d和C p态。

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《Journal of Physics. Condensed Matter》 |2008年第8期|共4页
作者
Kanoun MB; Jaouen M;
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正文语种 eng
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ELECTRONIC-STRUCTURE; CRYSTAL STRUCTURE; TI3SIC2;

机译：电子结构;晶体结构;TI3SIC2;

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1. Structure of the ternary carbide Ti3SnC2 from ab initio calculations [J] . Kanoun MB, Jaouen M Journal of Physics. Condensed Matter . 2008,第8期

机译：从头算计算三元碳化物Ti3SnC2的结构
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Structure of the ternary carbide Ti3SnC2 from ab initio calculations

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