Xia-Xia Ma

7 Questions 13 Answers 0 Followers

Questions related from Xia-Xia Ma

Who can give me the .cif file of CH3NH3I, or another including CH3NH3I structure's file?

Who can give me the .cif file of CH3NH3I, or other files of commonly used formats concerning the structure of CH3NH3I?

28 October 2016 1,113 0 View

Who can help me analysis the band structure?

I calculated the band structure of O2 adsorbing in CH3NH3PbI3. I got the result as the following attach. who can tell me why it appear the fat band. anyone has suggestion?

19 September 2016 5,156 6 View

Any advised about calculating Oxygen adsorbing on the surface of some materials?

08 July 2016 4,733 6 View

Who can tell me the range of the bonds of Pb-O?

Any suggestion is good.

09 April 2016 555 2 View

Who can help me solve the problem about work function?

I use VASP code calculated the work function, then use a script to analysis the dates. Finally, I get the the work function graphic as follows. But, I don't know why there appear two steps of the...

07 April 2016 6,390 2 View

Who can help me to construct the perovskite of CH3NH3PbI3?

I want to calculate the property of CH3NH3PbI3,but i meet some problem when i construct the perovskite of CH3NH3PbI3. I use the cell unit parameters of Katsuhiko published in JPSJan in 2002. I use...

25 August 2015 4,452 15 View

The problem of using cp2k to optimize the system with multiplicity equals to 2

when I optimize the system with multiplicity equals to 2 using the cp2k code, I find that the integrated absolute spin density is very high to 180. I think it is wrong, because the energy is very...

01 January 1970 1,808 0 View