Dear Everyone, I have got the data below from my output of 2D charge density calculation. I ran my work for two different defects type in bulk SiC (2x2x2 super cell): - One defect with Cs sits at C site (1/4 1/4 1/4 position), I got this information below Min, Max, imaginary charge: 0.000143 0.391420 0.000000 - One defect with Cs sits at Si site (1/2 1/2 0 position) and I got the information below Min, Max, imaginary charge: -0.000006 0.393416 0.000000 *My question are what does it mean when the min charge density is negative? and what difference does it make between the negative min charge density and positive min charge dendity. *
Also, when I do the density of state calculation for the cells above (SiC with Cs at substitutional site of C and Si), I found an extra peak in the band gap and : for Cs at C site in SiC, the extra peak is close to the conduction band minimum for Cs at Si site in SiC, the extra peak is closed to the valence band maxnimum *So does it have something to do with the charge density, I found to be starting with negative and postitive above?I mean is there a correlation here or they are totally from different thing? * I'm sorry if my questions are confusing or do not make any sense, and I really appreciate any input you have for me. Best Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110928/18158c81/attachment.htm