我想仿照图1 在图2中建立异质模型，是不是平移就可以了？

wmg166

我想仿照图1 在图2中其他材料的异质结，我打算建立模型，当前图2是OT模型，我是不是在   “Movement对话框”  平移就可以了？      通过平移选中的那层原子建立 SL模型吗

图1中的a~g分别表示： “For the Fe/C interface, there are three possible stacking sites: the interfacial Fe is located (a) on the top of surface atoms of C (Fe/ C-OT), (b) above the second-layer atoms of C (Fe/C-SL) and (c) above the third-layer atoms of C (Fe/C-TL). Fig. 1(d) shows the registry for Fe (111)/Ti(0001) interface, in which ffrst layer Ti atoms is located on the top of surface atoms of C (Fe/Ti-OT). Fig. 1(e) shows the second registry for Fe(111)/Ti(0001) interface, with the second layer Ti atoms lying above Fe atoms (Fe/Ti-SL). For the Ti/C interface, as shown in Fig. 1(f–g), there are two identical interface conffgurations which are the same as those of Fe(111)/Ti(0001) interface.”

waitingseven

没看明白，建异质结就按建异质结的步骤，A和B分别切面，然后建layer，再加真空层，主要看晶格mismatch

1138711019

waitingseven 发表于 2023-7-27 09:43
没看明白，建异质结就按建异质结的步骤，A和B分别切面，然后建layer，再加真空层，主要看晶格mismatch

请教一下如何调整mismatch呢，有时候就是比较大建模就很不合理

waitingseven

1138711019 发表于 2023-7-27 11:05
请教一下如何调整mismatch呢，有时候就是比较大建模就很不合理

看看这个帖子 http://bbs.keinsci.com/forum.php ... =%D2%EC%D6%CA%BD%E1

wmg166

waitingseven 发表于 2023-7-27 09:43
没看明白，建异质结就按建异质结的步骤，A和B分别切面，然后建layer，再加真空层，主要看晶格mismatch

当前的异质结是OT位，即 the interfacial Fe is located (a) on the top of surface atoms of C (Fe/ C-OT)。 我想建立SL位，是不是在   “Movement对话框”  平移就可以了？      通过平移选中的那层原子建立 SL位模型吗（即 the second layer Ti atoms lying above Fe atoms  ）？