$tight-binding-parameters¶
This part is preliminary. It is not working yet.
$tight-binding-parameters optional ! material-name character required ! ! basis number-of-ions integer required ! name-ion-1 character required ! name-ion-2 character optional ! ! states spin-orbit-ion-1-p double required ! ion 1 spin orbit (p) spin-orbit-ion-1-d double required ! ion 1 spin orbit (d) spin-orbit-ion-2-p double optional ! ion 2 spin orbit (p) spin-orbit-ion-2-d double optional ! ion 2 spin orbit (d) ! interaction between s and p orbitals ! interaction between s and d orbitals (in our case: zero) number-of-orbitals-per-ion-1 integer required ! number-of-orbitals-per-ion-2 integer optional ! onsite-ion-1-s double required ! ion 1 onsite (s) [eV] onsite-ion-1-p double required ! ion 1 onsite (p) [eV] onsite-ion-1-s* double required ! ion 1 onsite (s*) [eV] onsite-ion-1-d double required ! ion 1 onsite (d) [eV] onsite-ion-2-s double optional ! ion 2 onsite (s) [eV] onsite-ion-2-p double optional ! ion 2 onsite (p) [eV] onsite-ion-2-s* double optional ! ion 2 onsite (s*) [eV] onsite-ion-2-d double optional ! ion 2 onsite (d) [eV] offset-ion-1 double required ! ion 1 [eV] offset-ion-2 double optional ! ion 2 [eV] ! Tight-binding couplings number-of-pairs integer required ! pair-1-ion-1 character required ! pair-1-ion-2 character optional ! pair-1-number-of-parameters integer required ! pair-1-nearest-neighbors integer required ! ion-ion-coupling-1 character required ! ion-ion-coupling-1-sss double_array required ! [eV],[] ion-ion-coupling-1-sps double_array required ! [eV],[] ion-ion-coupling-1-ss*s double_array required ! [eV],[] ion-ion-coupling-1-sds double_array required ! [eV],[] ion-ion-coupling-1-pss double_array required ! [eV],[] ion-ion-coupling-1-pps double_array required ! [eV],[] ion-ion-coupling-1-ps*s double_array required ! [eV],[] ion-ion-coupling-1-pds double_array required ! [eV],[] ion-ion-coupling-1-s*ss double_array required ! [eV],[] ion-ion-coupling-1-s*ps double_array required ! [eV],[] ion-ion-coupling-1-s*s*s double_array required ! [eV],[] ion-ion-coupling-1-s*ds double_array required ! [eV],[] ion-ion-coupling-1-dss double_array required ! [eV],[] ion-ion-coupling-1-dps double_array required ! [eV],[] ion-ion-coupling-1-ds*s double_array required ! [eV],[] ion-ion-coupling-1-dds double_array required ! [eV],[] ion-ion-coupling-1-ppp double_array required ! [eV],[] ion-ion-coupling-1-pdp double_array required ! [eV],[] ion-ion-coupling-1-dpp double_array required ! [eV],[] ion-ion-coupling-1-ddp double_array required ! [eV],[] ion-ion-coupling-1-ddd double_array required ! [eV],[] ion-ion-pair-1-reference-distance-nn double required ! [nm] $end_tight-binding-parameters optional !
Example
!---------------------------------------------------------------------! $tight-binding-parameters !---------------------------------------------- ! Si tight-binding parameters (c) Jean Marc Jancu !---------------------------------------------- material-name = Si ! basis number-of-ions = 1 ! name-ion-1 = Si ! states spin-orbit-ion-1-p = 0.0195 ! Si spin orbit (p) spin-orbit-ion-1-d = 0.0000 ! Si spin orbit (d) ! interaction between s and p orbtals ! interaction between s and d orbitals (in our case: zero) number-of-orbitals-per-ion-1 = 4 ! Si onsite-ion-1-s = -2.0196 ! Si onsite (s) onsite-ion-1-p = 4.5448 ! Si onsite (p) onsite-ion-1-s* = 19.6748 ! Si onsite (s*) onsite-ion-1-d = 14.1836 ! Si onsite (d) offset-ion-1 = 0.0 ! Si eV ! Tight-binding couplings number-of-pairs = 1 pair-1-ion-1 = Si pair-1-ion-2 = Si pair-1-number-of-parameters = 21 pair-1-nearest-neighbors = 1 ion-ion-coupling-1 = 'sss sps ss*s sds pss pps ps*s pds s*ss s*ps s*s*s s*ds dss dps ds*s dds ppp pdp dpp ddp ddd' ion-ion-coupling-1-sss = -1.9413 3.672d0 ion-ion-coupling-1-sps = 2.7836 2.488d0 ion-ion-coupling-1-ss*s = -1.6933 0.000d0 ion-ion-coupling-1-sds = -2.7998 1.869d0 ion-ion-coupling-1-pss = 2.7836 2.488d0 ion-ion-coupling-1-pps = 4.1068 2.187d0 ion-ion-coupling-1-ps*s = 2.8428 1.919d0 ion-ion-coupling-1-pds = -2.1073 1.830d0 ion-ion-coupling-1-s*ss = -1.6933 0.000d0 ion-ion-coupling-1-s*ps = 2.8428 1.919d0 ion-ion-coupling-1-s*s*s = -3.3081 0.000d0 ion-ion-coupling-1-s*ds = -0.7003 2.000d0 ion-ion-coupling-1-dss = -2.7998 1.869d0 ion-ion-coupling-1-dps = -2.1073 1.830d0 ion-ion-coupling-1-ds*s = -0.7003 2.000d0 ion-ion-coupling-1-dds = -1.2327 2.000d0 ion-ion-coupling-1-ppp = -1.5934 3.711d0 ion-ion-coupling-1-pdp = 1.9977 2.093d0 ion-ion-coupling-1-dpp = 1.9977 2.093d0 ion-ion-coupling-1-ddp = 2.5145 2.000d0 ion-ion-coupling-1-ddd = -2.4734 2.000d0 ion-ion-pair-1-reference-distance-nn = 2.351259e-10 ! m -> A ! don't change! very sensitive $end_tight-binding-parameters !---------------------------------------------------------------------!