Full-potential electronic structure of Ti 2 AlC and Ti 2 AlN
Full-potential electronic structure of Ti 2 AlC and Ti 2 AlN
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DOI：
10.1103/physrevb.65.113104
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发表时间：
2002-02
影响因子：
3.7
通讯作者：
Gilles Hug;E. Fries
中科院分区：
文献类型：
--
作者：
Gilles Hug;E. Fries
给出了在全势线性化增广平面波形式下计算的${\ mathm {Ti}}_{2}\ mathm {AlC}$和${\ mathm {Ti}}_{2}\ mathm {AlN}$型结构的六角形${\ mathm {Cr}}_{2}\ mathm {AlC}$化合物的电子结构。单元胞的几何优化结果与实验数据吻合较好。态的位置和动量投影密度分析表明，成键是由Ti d-C p（或Ti d-N $p）$和Ti d-Al p杂化引起的。发现${\ mathm {Ti}}_{2}\ mathm {AlN}$具有较高的电导率，在费米能级的总态密度强度较高。结果与Zhou和${\ maththrm {Sun}}^{1}$最近的工作进行了比较，他们假设了不同的晶体结构。
Electronic structures of the hexagonal ${\mathrm{Ti}}_{2}\mathrm{AlC}$ and ${\mathrm{Ti}}_{2}\mathrm{AlN}$ compounds with ${\mathrm{Cr}}_{2}\mathrm{AlC}$-type structure calculated within the full-potential linearized augmented plane-waves formalism are presented. Geometrical optimization of the unit cell are in good agreement with experimental data. The analysis of the site and momentum projected densities of states shows that bonding is due to Ti d-C p (or Ti d-N $p)$ and Ti d-Al p hybridizations. It is found that the intensity of the total density of state at Fermi level is higher for ${\mathrm{Ti}}_{2}\mathrm{AlN}$ that has also a higher electrical conductivity. Results are compared to a recent work by Zhou and ${\mathrm{Sun}}^{1}$ who assume a different crystal structure.