slides (pdf)
slides (pdf)
slides (pdf)
Create successful ePaper yourself
Turn your PDF publications into a flip-book with our unique Google optimized e-Paper software.
H<br />
⎛H<br />
l<br />
⎜<br />
= ⎜Vdl<br />
⎜<br />
⎝ 0<br />
Zhang, Fonseca, Demkov,<br />
Phys Stat Sol (b), 233,<br />
T lr from Local-Orbital Hamiltonian<br />
T lr<br />
=<br />
V<br />
H<br />
V<br />
l<br />
ld<br />
d<br />
rd<br />
Vˆ<br />
+ Vˆ<br />
Gˆ<br />
Vˆ<br />
V<br />
0<br />
H<br />
dr<br />
r<br />
⎞<br />
⎟<br />
⎟<br />
⎟<br />
⎠<br />
r<br />
( ) 1 −<br />
E − Hˆ<br />
+ i<br />
Gˆ<br />
( E)<br />
= ε<br />
...<br />
Hˆ = Hˆ<br />
l + Hˆ<br />
r + Hˆ<br />
d + Vˆ<br />
dl + Vˆ<br />
dr<br />
Vˆ<br />
left elec.<br />
(H l )<br />
device<br />
(H d )<br />
Computational Materials Science and Engineering<br />
right elec.<br />
(H r )<br />
T l T dl T dr T r<br />
• T lr (E) can be constructed from matrix elements of DFT tightbinding<br />
Hamiltonian H. Pseudo atomic orbitals: ψ(r > r c )=0.<br />
• We use matrix-element output from SIESTA.<br />
...
Change language