| 查看: 849 | 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
本人考085602 化学工程 专硕
已经有23人回复
-
求调剂院校信息
已经有4人回复
-
085600材料与化工306
已经有4人回复
-
286求调剂
已经有10人回复
-
328求调剂，英语六级551，有科研经历
已经有9人回复
-
一志愿北京化工大学070300 学硕336求调剂
已经有4人回复
-
286分人工智能专业请求调剂愿意跨考！
已经有8人回复
-
资源与环境 调剂申请(333分)
已经有5人回复
-
280求调剂
已经有12人回复
-
269专硕求调剂
已经有5人回复
» 抢金币啦！回帖就可以得到:
-
本子终于提交了。不用再看了，一切闲下来慢慢等。希望一切顺利！
+1/639
-
绍兴大学博士教师招聘1位（化学化工相关）
+5/290
-
青岛高校 研究生招生
+1/47
-
0854电子信息调剂，闽南师大光电芯片研发实验室，柯少颖教授课题组，集成电路
+1/35
-
2026 物理方向招收部分调剂
+1/34
-
武汉工程大学资源生物技术课题组生物/环境/化工硕士、博士研究生招生及调剂
+2/32
-
湖南大学微生物结构与功能实验室2026年计划招收博士研究生
+1/14
-
重庆文理学院化学与环境工程学院 2026 届硕士研究生调剂通知
+1/13
-
南昌一本市政工程接受调剂
+1/12
-
北京航空航天大学招生微流控与智能打印技术方向博士研究生
+2/8
-
南昌航空大学代威力教授招收光催化和光热催化研究方向博士生
+1/8
-
多伦多大学 & Synetic Labs 招博士后/研究员
+1/8
-
福州大学国家级人才汤育欣教授课题组2026年招收”申请考核制“储能电池方向博士研究生
+1/6
-
211/双一流---石河子大学---有机化学方向招调剂生
+1/6
-
内蒙古科技大学铁电新能源材料与器件团队简介
+1/6
-
欢迎生物与医药、药学、化学等相关专业的同学
+1/4
-
【第三轮招生】澳科大诚招2026秋全奖博士研究生（纳米医学/生物材料，3月31号截止）
+1/3
-
东北林业大学（211，双一流）宋老师课题组招收高分子、化学、复合材料等方向研究生
+1/2
-
MTI 380调剂
+1/1
-
湖北省属一流高校-国家杰青 招07/08/10生物相关专业
+1/1
太长了，要睡觉了。。。 5楼2011-03-08 23:20:47
2楼2011-03-08 20:41:40
3楼2011-03-08 22:01:57
4楼2011-03-08 22:50:06
