| 查看: 1002 | 回复: 7 | |||
| 本帖产生 1 个 翻译EPI ，点击这里进行查看 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[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. |
回复此楼» 猜你喜欢
澳大利亚 Murdoch University 全奖博士招生（3个名额）地质化工冶金领域
已经有44人回复
-
欢迎发来filecode的Mz6后的代码验证其规律
已经有29人回复
-
关于Filecode分析方法
已经有12人回复
-
咱们一起用铁证分析2026国家社科基金中标与否
已经有11人回复
-
小木虫上这么多卖论文的，真有人买论文么？感觉没必要啊
已经有10人回复
-
阿姨
已经有4人回复
-
一作与独作在应聘高校教师时区别大吗
已经有4人回复
-
静等基金结果
已经有21人回复
-
FileCode能看出啥？
已经有28人回复
-
有时候，自然基金真的不能太认真 （我的申报经验）
已经有6人回复
» 抢金币啦！回帖就可以得到:
-
上海男征女 条件优秀可加微信联系
+1/448
-
武汉女征男
+2/198
-
主流离心机品牌横评
+1/89
-
毛细管流变仪，DSC, 力学性能，注塑、挤出、平板硫化机等成型与测试
+1/88
-
胆酸锂 （Lithium cholate）
+1/87
-
中国科学院空天院精密干涉测量团队 精密机械结构工程师招聘启事
+1/86
-
威格科技：为化学合成打造全流程惰性气氛解决方案
+1/85
-
北京信息科技大学机电工程学院硕士研究生招生线上宣讲会——8月16日
+1/83
-
无机非金属材料科学相关 实习研发人员招聘
+1/31
-
天津大学环境学院童银栋教授招收博士后（生源要素循环/温室效应/新污染物方向）
+1/30
-
请问谁有2025最新影响因子Excel表？金币求助！
+1/27
-
中国石油大学（华东）计算机科学与技术学院/智能化新能源系统设计和开发方向 特聘副教
+2/26
-
论文祈福
+1/15
-
韩国釜山大学储能电池与功能材料实验室诚招博后（电池/电化学/器件制备/MOF合成）
+1/14
-
硕士毕业9年的我，读博的想法日益强烈。。。。
+1/9
-
同济大学环境学院肖倩课题组2026年补充招收推免生
+1/6
-
北理工集成电路杰青团队 | 诚招科助理
+1/3
-
中国科学技术大学环境学院招聘招生
+1/2
-
Luminex+ELISA 挖掘克罗恩病血清标志物
+1/1
-
北京理工大学-集成电路与电子学院杰青团队-招博士后
+1/1
3楼2011-03-08 22:01:57
2楼2011-03-08 20:41:40
4楼2011-03-08 22:50:06
太长了，要睡觉了。。。 5楼2011-03-08 23:20:47
