| 查看: 2480 | 回复: 5 | |||
| 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 | |||
zhengjifine银虫 (小有名气)
|
[求助]
castep 计算过度金属掺杂ZnO磁性问题！！
|
||
|
我在计算Cu 掺杂ZnO磁性的时候遇到一个奇怪的问题，在设置成反铁磁的时候，计算结果怎么会是铁磁的结果啊？哪位高手帮忙解答一下，下面附上图！ 第一张图是模型，设置成反铁磁； 第二张图是计算的结果输出文件截图，可以看出上面的2*integrated spin density =2.000 这很显然是铁磁性的结果。 第三张图是布局分析里铜的自旋    |
回复此楼» 猜你喜欢
40+中年人失业后，还能找到好工作吗？
已经有14人回复
-
二审4个多月了还是Awaiting Reviewer Scores
已经有5人回复
-
申请科研项目纯靠实力能成功吗？
已经有12人回复
-
用NBS溴化时溶剂除了CCl4外还有什么
已经有6人回复
-
极限拉扯，如何抉择
已经有15人回复
-
OpenAI又攻克数学难题了，离AI做有机合成还有多远？
已经有13人回复
-
课题组会帮你通过考核么？
已经有7人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有9人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有10人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有8人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- CASTEP计算问题集
已经有11人回复
- CASTEP计算掺杂不收敛
已经有5人回复
- castep掺杂问题
已经有3人回复
- CASTEP算关于掺杂对镁基合金电子特性、力学性能理论影响的硕士论文（2010的）
已经有286人回复
- 【求助】castep计算弹性常数问题
已经有14人回复
- 【求助】请教用CASTEP软件计算离子掺杂的问题！
已经有8人回复
- 【求助】castep计算半导体掺杂后费米能级进入导带
已经有10人回复
- 【讨论】利用castep计算ZnO能带带隙 算过的看看
已经有20人回复
zhengjifine
银虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 235.1
- 散金: 10
- 帖子: 87
- 在线: 112.1小时
- 虫号: 988888
- 注册: 2010-04-04
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
|
谢谢回复，但是如果是这样的话，就和MS帮助文件里设置磁性计算的说明矛盾了。 Spin polarization Magnetic systems can be studied by carrying out spin-polarized DFT calculations with CASTEP. This setting is recommended for transition metal oxides, certain inorganic surface studies, and metallic systems containing magnetic elements (Fe, Co, Mn, Ni). Spin-polarized CASTEP calculations are normally carried out with a variable magnetic moment. This procedure, however, does not guarantee finding the lowest energy state. DFT solutions can converge to a variety of local minima, so that the metastable states are found. The most commonly obtained solutions correspond to high spin and low spin states. The state generated by CASTEP depends on the initial magnetic configuration, since the solution is likely to converge to the nearest local minimum rather than to the global minimum. There are two ways of defining the initial magnetic configuration: either specify the total magnetic moment per unit cell, which gets uniformly distributed over the space, or provide detailed information on the absolute values and direction (up or down) of the spins for each atom in the unit cell. The former method can be used for relatively simple systems where only two solutions are expected (magnetic and non-magnetic). The latter method, which specifies the spin state of the atoms in the system, is more general and gives much more flexibility. It is possible to set up ferromagnetic, ferrimagnetic, or antiferromagnetic calculations to get different starting spin arrangements. To set up a spin-polarized calculation with a uniformly distributed initial magnetic moment Choose Modules | CASTEP | Calculation from the menu bar to display the CASTEP Calculation dialog. Select the Setup tab. Check the Spin polarized checkbox and uncheck the Use formal spin as initial checkbox. Specify an Initial spin value. To optimize the spin value, select the Electronic tab and click on the More... button to access the CASTEP Electronic Options dialog. Select the SCF tab. Uncheck the Fix occupancy checkbox and check the Optimize total spin checkbox. |
3楼2011-08-21 12:49:25
zdsk
木虫 (正式写手)
- 应助: 5 (幼儿园)
- 金币: 2231.1
- 红花: 1
- 帖子: 804
- 在线: 144小时
- 虫号: 1106157
- 注册: 2010-09-23
- 性别: GG
- 专业: 半导体材料
2楼2011-08-21 11:45:24
zhengjifine
银虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 235.1
- 散金: 10
- 帖子: 87
- 在线: 112.1小时
- 虫号: 988888
- 注册: 2010-04-04
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
4楼2011-08-21 12:50:09
zdsk
木虫 (正式写手)
- 应助: 5 (幼儿园)
- 金币: 2231.1
- 红花: 1
- 帖子: 804
- 在线: 144小时
- 虫号: 1106157
- 注册: 2010-09-23
- 性别: GG
- 专业: 半导体材料
5楼2011-08-21 15:28:30
10