Disagreement Between Theoretical and Experimental Charges

Elk Users
Sean
2013-07-26
2013-10-05
  • Sean

    Sean - 2013-07-26

    In my claculations, I'm finding that the muffin tin charges indicate notable disagreement with experiment. In calculating the ground state of TiO2, I've consistently found that the charges in the Ti muffin tins are around 20, while those in the O muffin tins are about 7. Experimentally, oxygen is found to be in the 2- state, while titanium is in the 4+ state (excluding substantial oxygen vacancies or other defects). I believe I've converged all of my parameters, and have found agreement with theoretical (and to a degree, experimental) literature with lattice parameters and band structure. This disagreement (unless I'm misinterpreting something) has me a bit confused.

    Best,
    Sean

     
  • John Kay Dewhurst

    Hi Sean,

    Could you post your elk.in file and I'll take a look at it.

    Cheers,
    Kay.

     

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