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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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至尊木蟲 (職業(yè)作家)
| 圖2(a)和圖2(b)畫出了Ta3N5(三鉭五氮)相的結構。 每個Ta原子被留個N原子包圍,而N原子數(shù)為與其連接的Ta原子數(shù)的3倍和4倍。 發(fā)現(xiàn)經(jīng)優(yōu)化的體積僅比實驗結果小0.1% 。晶胞中有32個原子。對應的DOS(態(tài)密度)(見圖2(c))(參考文獻10)顯示此材料是絕緣性的---即,其屬于擁有1.5ev禁帶寬的半導體。我們注意到,由于對LDA眾所周知的低估的因素,實際上此禁帶寬將更大一些。 通過自能量GW逼近、 掩蔽交互(SX)LDA 、自交互修正(SIC)或精確交互計算等方法進行準粒子計算,這樣就可得到此禁帶寬的更準確的描述。 |
至尊木蟲 (職業(yè)作家)
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(第二段翻譯) 我們現(xiàn)在討論此六角相。 圖2(d)和(e)畫出了Ta5N6原子空間結構。在八面體孔洞中,N原子與Ta原子及Ta空穴按照ABAC的順序堆積成致密的N層。發(fā)現(xiàn)經(jīng)計算的平衡體積比實驗結果小2.6% 。晶胞中有22個原子。 DOS(態(tài)密度)顯示此材料為金屬態(tài),且在價帶區(qū)N和Ta原子間存在強的雜化情形。化學計量的e-TaN六角相顯示在圖3(a)和 3(b)中. 此晶胞中包含6個原子。 經(jīng)計算的平衡體積比實驗結果小0.7% 。 從圖3(c)的DOS(態(tài)密度)可以看出,在價帶區(qū)N和Ta原子間亦存在強的雜化。最后,圖3(d) 和3(e)表示出了Ta2N六角相的原子空間結構,此晶胞中僅有3個原子。經(jīng)計算的平衡的(空間)體積比實驗結果小0.6% 。 其DOS(態(tài)密度)清晰地顯示此材料為金屬態(tài),從分態(tài)DOS(分態(tài)密度)可進一步看出在-5eV之上的相態(tài)大多是Ta的衍生相態(tài)。 |
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