| 查看: 1907 | 回复: 10 | |||
[交流]
【求助】占据态、非占据态与体系稳定性的关系 已有5人参与
|
|||
| 这是一个在看文献时遇到的问题：作者在分析态密度图时，根据态密度由占据态向非占据态的转移，得出体系的稳定性增加的结论。请教各位高人，这如何理解？ |
回复此楼» 猜你喜欢
341求调剂
已经有7人回复
-
328求调剂，英语六级551，有科研经历
已经有8人回复
-
293求调剂
已经有12人回复
-
070300化学319求调剂
已经有4人回复
-
268求调剂
已经有9人回复
-
301求调剂
已经有4人回复
-
0703化学336分求调剂
已经有5人回复
-
301求调剂
已经有4人回复
-
材料专硕306英一数二
已经有9人回复
-
304求调剂
已经有8人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 一篇文献里，HOMO (2a1')里2是啥意思啊？homo是最高占据态...
已经有5人回复
- DFT+U中对U和库伦关联的的理解
已经有11人回复
- 无定形态稳定性
已经有3人回复
- 掺杂以后体系能量升高了，体系是否不稳定啊？
已经有3人回复
- 大家做NBO分析都用其中的什么内容呢？总觉得自己分析不够透彻...
已经有21人回复
- abinit能否处理一个位置被两种元素占据的固溶体的能带和态密度
已经有10人回复
- 【求助】占据态与非占据态
已经有7人回复
- 微生物学考研资料1(沈萍版同步）免币分享
已经有67人回复
★ ★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
mazuju028(金币+3):谢谢总结 2010-10-31 18:33:52
小木虫(金币+0.5):给个红包，谢谢回帖交流
mazuju028(金币+3):谢谢总结 2010-10-31 18:33:52
|
所谓占据态向非占据态的转移，是否电子从占据态到非占据态呢？好像不是，不然应该是a transfer of electrons from the occupied to the unoccupied states.这里用的是DOS的转移，那么有可能是说有些原来被占据的现在不被占据了，被占据的态少了，而非占据态多了。 但是一个体系的电子不发生变化，那么被占据的态应该是保持不变的。是否是下面这个意思呢？  [ Last edited by bingmou on 2010-10-31 at 17:35 ] |
9楼2010-10-31 16:50:38
stractor
金虫 (著名写手)
- 1ST强帖: 6
- 应助: 91 (初中生)
- 金币: 1487.6
- 散金: 666
- 红花: 30
- 沙发: 1
- 帖子: 2224
- 在线: 426.8小时
- 虫号: 394087
- 注册: 2007-06-06
- 专业: 半导体材料
2楼2010-10-30 12:04:16
|
原文如下: The stabilization of the tetragonally distorted martensitic phase in Ni2MnGa has been related to the band Jahn-Teller effect, where a DOS peak at EF in the cubic phase splits into two peaks below and above EF in the tetragonal phase, resulting in a lowering of the total energy [17]. Splitting and shift of the DOS peaks just below EF have also been observed in Ni2.25Mn0.75Ga [9]. For Mn2NiGa, the differences in the total DOS near EF are interesting: a peak at −0.1 eV in the austenitic phase shifts to lower energy (−0.35 eV) and diminishes in intensity in the martensitic phase (both peaks indicated by arrows). The peak above EF at 0.35 eV (tick) does not shift but is enhanced in intensity in the martensitic phase indicating a transfer of DOS from the occupied to the unoccupied states. From the partial DOS (PDOS), it is clear that the peaks at −0.1 and −0.35 eV arise primarily due to Ni 3d and MnI 3d hybridization. The shift of the −0.1 eV peak to lower energy in the martensitic phase results from the enhanced Ni 3d- MnI 3d hybridization caused by a decrease in the Ni-MnI distance from 2.925˚A (austenitic) to 2.701˚A (martensitic) and is a possible reason for the stabilization of the martensitic phase. The DOS at EF is substantially reduced in the martensitic phase (1.29 states/eV f.u.) compared to the austenitic phase (3.39). Thus, a decrease in the electronic specific heat in the martensitic phase could be expected. 图无法上传. |
3楼2010-10-30 18:56:00
|
其中重点的是这段： For Mn2NiGa, the differences in the total DOS near EF are interesting: a peak at −0.1 eV in the austenitic phase shifts to lower energy (−0.35 eV) and diminishes in intensity in the martensitic phase (both peaks indicated by arrows). The peak above EF at 0.35 eV (tick) does not shift but is enhanced in intensity in the martensitic phase indicating a transfer of DOS from the occupied to the unoccupied states. and is a possible reason for the stabilization of the martensitic phase. |
4楼2010-10-30 19:14:19
fanchen021
铁杆木虫 (正式写手)
- 应助: 7 (幼儿园)
- 金币: 7994.9
- 散金: 1844
- 红花: 4
- 帖子: 776
- 在线: 569小时
- 虫号: 773188
- 注册: 2009-05-18
- 专业: 理论和计算化学
★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
bingmou(金币+1):感谢分享 2010-10-30 20:47:46
小木虫(金币+0.5):给个红包，谢谢回帖交流
bingmou(金币+1):感谢分享 2010-10-30 20:47:46
|
The shift of the −0.1 eV peak to lower energy in the martensitic phase results from the enhanced Ni 3d- MnI 3d hybridization caused by a decrease in the Ni-MnI distance from 2.925˚A (austenitic) to 2.701˚A (martensitic) and is a possible reason for the stabilization of the martensitic phase. 占据态向低能区移动，这才是体系变得稳定的原因，LZ不要断章取义。 |
5楼2010-10-30 19:27:43
6楼2010-10-30 20:55:22
stractor
金虫 (著名写手)
- 1ST强帖: 6
- 应助: 91 (初中生)
- 金币: 1487.6
- 散金: 666
- 红花: 30
- 沙发: 1
- 帖子: 2224
- 在线: 426.8小时
- 虫号: 394087
- 注册: 2007-06-06
- 专业: 半导体材料
7楼2010-10-30 21:57:11
8楼2010-10-30 22:16:18
 |
10楼2018-08-12 11:39:49
