Dear all I have calculated the band structure of PaO2 in the antiferromgnetic with GGAand with GGA+U I get a metallic when, I use GGA+U+SO, I got a very good value for gap between a maximum band valence and minimum band conductor , Iget a semicondictor . I HAVE question about the spin orbit coupling (CSO) Is the reason for the a gap is spin orbit coupling ( spin orbit gives us the gap)
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
