Xia-Xia Ma

6 Questions 13 Answers 0 Followers

Questions related from Xia-Xia Ma

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 5,109 6 View

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

08 July 2016 4,710 6 View

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

Any suggestion is good.

09 April 2016 533 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 6,368 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 4,430 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 1,786 0 View