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General Questions and Answers / ATK-SE Slater Koster, DFTB: transmission property.....
« on: November 29, 2013, 18:38 »
Sir,
May be these questions are repetitive...But, I really need to know the answers.....
1) Whether the semi empirical Slater-Koster model (with DFTB,CP2K basis set) can be (rather, should be) used to find out the transmission property of any defected (where the periodicity has been perturbed ) carbon based system ?? Is the default one is "Pi" model..??
2) If yes, then.... can the max. interaction range be varied....to any higher value from the default 10 angstrom....so that it can provide more accurate results??
Besides, I wanted to know that....
3) If I have to look at the fact that, how a perturbation hampers the overall transmission in case of any electrical transport (from one port to the other)........ then, where should I set the energy value pointer...?? Should I set it to the point...for which I'm getting the max. transmission??
May be these questions are repetitive...But, I really need to know the answers.....
1) Whether the semi empirical Slater-Koster model (with DFTB,CP2K basis set) can be (rather, should be) used to find out the transmission property of any defected (where the periodicity has been perturbed ) carbon based system ?? Is the default one is "Pi" model..??
2) If yes, then.... can the max. interaction range be varied....to any higher value from the default 10 angstrom....so that it can provide more accurate results??
Besides, I wanted to know that....
3) If I have to look at the fact that, how a perturbation hampers the overall transmission in case of any electrical transport (from one port to the other)........ then, where should I set the energy value pointer...?? Should I set it to the point...for which I'm getting the max. transmission??