 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 856 | 回復(fù): 7 | |||
| 本帖產(chǎn)生 1 個(gè) 翻譯EPI ，點(diǎn)擊這里進(jìn)行查看 | |||
| 當(dāng)前只顯示滿足指定條件的回帖，點(diǎn)擊這里查看本話題的所有回帖 | |||
[交流]
英語(yǔ)翻譯
|
|||
|
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. |
回復(fù)此樓» 猜你喜歡
材料292調(diào)劑
已經(jīng)有6人回復(fù)
-
材料與化工考研調(diào)劑
已經(jīng)有6人回復(fù)
-
0703化學(xué)調(diào)劑，求導(dǎo)師收
已經(jīng)有3人回復(fù)
-
生物學(xué)學(xué)碩求調(diào)劑
已經(jīng)有6人回復(fù)
-
305分求調(diào)劑（食品工程）
已經(jīng)有7人回復(fù)
-
299求調(diào)劑
已經(jīng)有6人回復(fù)
-
085404電子信息284分求調(diào)劑
已經(jīng)有4人回復(fù)
-
收08調(diào)劑生
已經(jīng)有3人回復(fù)
-
081700 調(diào)劑 267分
已經(jīng)有9人回復(fù)
-
293求調(diào)劑
已經(jīng)有5人回復(fù)
» 搶金幣啦！回帖就可以得到:
-
澳門科技大學(xué)創(chuàng)新工程學(xué)院誠(chéng)招博士生
+2/142
-
香港中文大學(xué)（深圳）靳羽華教授交叉實(shí)驗(yàn)室招募2026年材料學(xué)博士生（光致變色）
+2/134
-
中國(guó)電氣裝備集團(tuán)研究院招收AI+材料等相關(guān)崗位實(shí)習(xí)生
+1/85
-
西北大學(xué)化學(xué)與材料科學(xué)學(xué)院博士招生（還有兩個(gè)名額，3月30日截至）
+1/63
-
哈爾濱工業(yè)大學(xué)（深圳）-何自開教授團(tuán)隊(duì)誠(chéng)招化學(xué)工程與技術(shù)專業(yè)博士研究生
+1/35
-
天津理工大學(xué)國(guó)家杰青王鐵團(tuán)隊(duì)招聘
+1/35
-
春眠不覺曉
+1/21
-
考研調(diào)劑自薦｜07理學(xué)｜GIS/土壤方向
+2/16
-
下周見一個(gè)合作者，應(yīng)該問些什么
+1/16
-
湖南大學(xué)微生物結(jié)構(gòu)與功能實(shí)驗(yàn)室2026年計(jì)劃招收博士研究生
+1/15
-
雙一流湘潭大學(xué)化工學(xué)院招收化工、能源動(dòng)力、工程熱物理相關(guān)研究生調(diào)劑
+1/12
-
計(jì)算機(jī)(11408)考研361分求調(diào)劑
+1/7
-
教育部長(zhǎng)江學(xué)者和創(chuàng)新團(tuán)隊(duì)發(fā)展計(jì)劃”入選團(tuán)隊(duì)招收 材料，化學(xué)與化工博士研究生
+1/7
-
Top-88悉尼科技大學(xué)數(shù)據(jù)科學(xué)/AI 招收2027年入學(xué) 校獎(jiǎng) 博士生1到2名(國(guó)際和本地學(xué)生）
+1/3
-
海南師范大學(xué) 孫元元老師團(tuán)隊(duì)招2026級(jí)碩士生2名
+1/3
-
天津大學(xué)理學(xué)院分離分析及功能材料研究組
+1/2
-
廣東工業(yè)大學(xué)環(huán)境科學(xué)與工程學(xué)院招收資源與環(huán)境專業(yè)博士研究生
+1/2
-
“機(jī)械、材料”招生
+1/1
-
溫州醫(yī)科大學(xué)招收特種醫(yī)學(xué)博士研究生1名（專業(yè)不限，有實(shí)驗(yàn)基礎(chǔ)）
+1/1
-
【科研干貨】納米抗體憑什么成為實(shí)驗(yàn)室“新寵”？附優(yōu)質(zhì)制備服務(wù)商參考
+1/1
4樓2011-03-08 22:50:06
2樓2011-03-08 20:41:40
Mally89
鐵桿木蟲 (職業(yè)作家)
- 翻譯EPI: 79
- 應(yīng)助: 7 (幼兒園)
- 貴賓: 1.257
- 金幣: 5347.3
- 帖子: 3712
- 在線: 1225.5小時(shí)
- 蟲號(hào): 1150928
3樓2011-03-08 22:01:57
Mally89
鐵桿木蟲 (職業(yè)作家)
- 翻譯EPI: 79
- 應(yīng)助: 7 (幼兒園)
- 貴賓: 1.257
- 金幣: 5347.3
- 帖子: 3712
- 在線: 1225.5小時(shí)
- 蟲號(hào): 1150928
太長(zhǎng)了，要睡覺了。。。 5樓2011-03-08 23:20:47
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 收08調(diào)劑生 +3 | komorebi69 2026-03-18 | 3/150 |
|
|---|---|---|---|---|
|
|
[基金申請(qǐng)] 請(qǐng)教下大家 2026年國(guó)家基金申請(qǐng)是雙盲審嗎？ +3 | lishucheng1 2026-03-22 | 5/250 |
|
|
[考研] 298-一志愿中國(guó)農(nóng)業(yè)大學(xué)-求調(diào)劑 +11 | 手機(jī)用戶 2026-03-17 | 12/600 |
|
|
|
[考研] 0854電子信息求調(diào)劑 324 +3 | Promise-jyl 2026-03-23 | 3/150 |
|
|
|
[考研] 291求調(diào)劑 +5 | 孅華 2026-03-22 | 5/250 |
|
|
|
[考研] 324求調(diào)劑 +6 | lucky呀呀呀鴨 2026-03-20 | 6/300 |
|
|
|
[考研] 269專碩求調(diào)劑 +6 | 金恩貝 2026-03-21 | 6/300 |
|
|
|
[考研] 一志愿北京化工大學(xué)070300 學(xué)碩336求調(diào)劑 +5 | vv迷 2026-03-21 | 8/400 |
|
|
|
[考研] 085600材料與化工306 +4 | z1z2z3879 2026-03-21 | 4/200 |
|
|
|
[考研] 材料學(xué)碩301分求調(diào)劑 +7 | Liyouyumairs 2026-03-21 | 7/350 |
|
|
|
[考研] 一志愿南大，0703化學(xué)，分?jǐn)?shù)336，求調(diào)劑 +3 | 收到VS 2026-03-21 | 3/150 |
|
|
|
[考研] 材料工程（專）一志愿985 初試335求調(diào)劑 +3 | hiloiy 2026-03-17 | 4/200 |
|
|
|
[考研] 083200學(xué)碩321分一志愿暨南大學(xué)求調(diào)劑 +3 | innocenceF 2026-03-17 | 3/150 |
|
|
|
[考研] 華東師范大學(xué)-071000生物學(xué)-293分-求調(diào)劑 +3 | 研究生何瑤明 2026-03-18 | 3/150 |
|
|
|
[考研] 一志愿 西北大學(xué) ，070300化學(xué)學(xué)碩，總分287，雙非一本，求調(diào)劑。 +3 | 晨昏線與星海 2026-03-18 | 3/150 |
|
|
|
[考研] 一志愿武漢理工材料工程專碩調(diào)劑 +9 | Doleres 2026-03-19 | 9/450 |
|
|
|
[考研] 求調(diào)劑一志愿南京航空航天大學(xué)289分 +3 | @taotao 2026-03-19 | 3/150 |
|
|
|
[考研] 0856調(diào)劑，是學(xué)校就去 +8 | sllhht 2026-03-19 | 9/450 |
|
|
|
[考研] 生物學(xué)調(diào)劑招人！��！ +3 | 山海天嵐 2026-03-17 | 4/200 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 +4 | 18889395102 2026-03-18 | 4/200 |
|