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input_parameters [2017/05/05 15:08] krejcio |
input_parameters [2017/05/05 15:38] (current) |
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**orbs='sp'** # the same as in Reading parameters | **orbs='sp'** # the same as in Reading parameters | ||
- | **s=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //s// orbital on the tip. | + | **s=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //s// orbital on the PP. |
- | **px=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //px// orbital on the tip. | + | **px=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //px// orbital on the PP. |
- | **py=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //py// orbital on the tip. | + | **py=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //py// orbital on the PP. |
- | **pz=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //pz// orbital on the tip. | + | **pz=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //pz// orbital on the PP. |
- | **dxz=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //dxz// orbital on the tip. | + | **dxz=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //dxz// orbital on the PP. |
- | **dyz=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //dyz// orbital on the tip. | + | **dyz=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //dyz// orbital on the PP. |
- | **dz2=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //dz2// orbital on the tip. | + | **dz2=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //dz2// orbital on the PP. |
+ | === dI/dV with tilting orbitals (as PP relaxes) === | ||
+ | |||
+ | **__dIdV_tilt( V, WF, eta ,eig, R, R0, Rat, coes, orbs='sp', pz=0.0, pxy =0.0, dz2=0.0, dxyz=0.0, len_R=4.0, al=1.0)__** | ||
+ | |||
+ | # **V-coes**: no change | ||
+ | |||
+ | **orbs='sp'** # only 'sp' works here | ||
+ | |||
+ | **pz=0.0** # <0.0,1.0> -- contribution to the tunneling to/from tilting //pz// orbital on the PP. | ||
+ | |||
+ | **pxy=0.0** # <0.0,1.0> -- contribution to the tunneling to/from tilting //px// and //py// orbitals on the PP. | ||
+ | |||
+ | **dz2=0.0** # <0.0,1.0> -- contribution to the tunneling to/from //dz2// orbital on the PP. | ||
+ | |||
+ | **dxyz=0.0** # <0.0,1.0> -- contribution to the tunneling to/from tilting //dxz// and //dyz// orbitals on the PP. | ||
+ | |||
+ | **len_R=4.0** # length of the PP-tip "bond"; 4 Å is an standard length in PPAFM calculations | ||
+ | |||
+ | **al=1.0** # (0.0,2.0> -- rescalling constants of the tilting; 1.0 -- tilts with the same angle as the PP; 2.0 -- tilts twice as fast; 0.5 -- tilts twice as slow. | ||
+ | |||
+ | === STM (no tilting of orbitals) === | ||
+ | |||
+ | **__STM( V, nV, WF, eta ,eig, R, Rat, coes, orbs='sp', s=0.0, px =0.0, py=0.0, pz=0.0, dxz=0.0, dyz=0.0, dz2=0.0, WF_decay=1.0)__** | ||
+ | |||
+ | # note: everything the same as dI/dV except for: | ||
+ | |||
+ | **nV** # number of dI/dV steps - should be approx. V/eta +1 ; STM is rectangular integrated from the dI/dV; | ||
+ | |||
+ | **WF_decay=1.0** # How the Workfunction (barrier and therefore tunneling decay) is changing with increasing/decreasing voltage for each dI/dV step; 1.0 -- the change of the tunneling decay scales with the voltage (at V=1.0 is WF=4.0 eV); 0.0 -- no change with the voltage. | ||
+ | |||
+ | |||
+ | === IETS (no tilting of orbitals) === | ||
+ | |||
+ | **//__UNDER DEVELOPMENT__//** |