7 Questions 3 Answers 0 Followers
Questions related from Bhrigumoni Deka
Hello folks, I want to study cation migration in spinels from their intial tetrahedral sites to octahedral sites during lithium insertion using CASTEP's geometrical optimization.When I ran it,...
15 October 2017 3,406 4 View
Hello everyone, I was trying to run Geometrical optimization in material studio using Castep but it shows error in .cif file when i try to run it with the option Optimize cell.However, it would...
29 July 2017 7,377 2 View
Suppose the 2s and 2p orbitals of Lithium are on the same energy coordinate of Density of states graph with 4s and 4p orbitals of a transition series metal with a good number of population, will...
02 July 2017 448 1 View
Under Castep section in Material studio software, if we go to analysis tab I am unable to access the PDOS option of the Density of states tab.I can only access the total DOS however PDOS is...
22 June 2017 8,452 9 View
Using Delta(G)= -nFEo , Delta(G)=Delta(E) (approximately) we get intercalation Voltage= - [E(LiCoO2)-E(CoO2)-E(Li)]/F Now, using DFT i am getting negative voltage around -3.6V. Whats wrong here?
19 May 2017 7,551 1 View
Hello everyone in fcc crystal I know where the octahedral and tetrahedral sites belong but i am unable to understand how they are categorized into 8a,8b,48f and 16c,16d sites and what is their...
09 May 2017 7,654 4 View
I was running Castep simulation for total energy for LixCoO2 and found no difference in the total energy of crystal while occupancy of Li being 1 or 0.5 or 0.35.Whats the problem here
28 March 2017 2,822 3 View
