[Pw_forum] DFT+U calculations

[Mostafa Youssef]

Dear Adnan,

Please check the two papers I cited  in my earlier message.  In  the 2014 J. Phys. Condens. Matt. paper , it was shown that U on Ti in SrTiO3  removes the the Gamma point instability and enhances the M-point instability.  In the other paper there is more discussion of the effect of U on TiO2 phonons.



Mostafa Youssef
MIT
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