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寂寞倾城

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[交流] 英语翻译

The structure of the Ta3N5 phase stritantalum pentanitrided is displayed in Figs.2（a） and 2（b）. Each Ta atom is surrounded by six N atoms, and the N atoms are threefold and fourfold Ta coordinated.The optimized volume is found to be just 0.1% smaller than experiment. There are 32 atoms in the unit cell. The corresponding DOS [Fig. 2(c)](Ref. 10) shows that the material is insulating—i.e., a semiconductor with a band gap of 1.5 eV. We note that in reality the band gap will be larger due to the well-known underestimation of the LDA. A more accurate description of the band gap could be obtained by performing quasiparticle calculations using the GW approximation to the self energy,screened-exchange (SX) LDA, self-interaction corrected (SIC), or exact-exchange calculations.
We turn now to the hexagonal phases. The atomic geometry of Ta5N6 is depicted in Figs. 2(d) and 2(e). The closepacked N layers follow the stacking sequence ABAC with Ta atoms and tantalum vacancies in the octahedral holes. The
calculated equilibrium volume is 2.6% smaller than experiment. There are 22 atoms in the unit cell. The DOS shows that the material is metallic and that there is a strong hybridization between N and Ta atoms in the valence band region. The stoichiometric hexagonal e-TaN phase is shown in Figs.3(a) and 3(b). There are six atoms in the unit cell. The calculated equilibrium volume is 0.7% less than the experimental value. From the DOS [Fig. 3(c)] it can be seen that there is also strong hybridization between N and Ta atoms in the valence band region. Finally, the atomic geometry of hexagonal Ta2N is presented in Figs. 3(d) and 3(e). There are just three atoms in the unit cell. The equilibrium volume is calculated to be 0.6% smaller than experiment. The DOS shows clearly that this material is metallic; it can furthermore be seen from the partial DOS that the states above -5 eV are
largely Ta derived.

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1楼 2011-03-08 16:04:44

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

jwdxbjzh

至尊木虫 (职业作家)

寂寞倾城(金币+20): 2011-03-09 13:28:32

（第二段翻译）
我们现在讨论此六角相。图2（d）和（e）画出了Ta5N6原子空间结构。在八面体孔洞中，N原子与Ta原子及Ta空穴按照ABAC的顺序堆积成致密的N层。发现经计算的平衡体积比实验结果小2.6% 。晶胞中有22个原子。 DOS（态密度）显示此材料为金属态，且在价带区N和Ta原子间存在强的杂化情形。化学计量的e-TaN六角相显示在图3(a)和 3(b)中. 此晶胞中包含6个原子。经计算的平衡体积比实验结果小0.7% 。从图3(c)的DOS（态密度）可以看出，在价带区N和Ta原子间亦存在强的杂化。最后，图3(d) 和3(e)表示出了Ta2N六角相的原子空间结构，此晶胞中仅有3个原子。经计算的平衡的（空间）体积比实验结果小0.6% 。其DOS（态密度）清晰地显示此材料为金属态，从分态DOS(分态密度）可进一步看出在-5eV之上的相态大多是Ta的衍生相态。