Dear all:
I have performed calculations for a silicon carbide (SiC) material.
Analysis of Mulliken population revealed a charge transfer from C to
Si of about 0.45|e| (well, I believe so). For instance:
Species: C
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
1 3.582 0.092 0.797 0.217 0.160 0.660 0.619 0.665 0.319
0.007 0.015 0.011 0.009 0.010
3 3.582 0.092 0.797 0.660 0.160 0.217 0.319 0.665 0.619
...
Species: Si
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
2 4.420 0.769 0.411 0.582 0.450 0.561 0.269 0.386 0.139
0.116 0.261 0.206 0.144 0.125
4 4.420 0.769 0.411 0.561 0.450 0.582 0.139 0.386 0.269
0.116 0.144 0.206 0.261 0.125
But, of course, I was expecting a charge transfer from Si to C. What
may be wrong?
[]s,
Roberto
