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General Questions and Answers / The thermal considerations of QuantumWise
« on: September 10, 2013, 17:38 »
Dear everyone,
I am working on a case that CNT-Bi's conductance properties VS temperature. We optimized the same structure at different temperatures and then calculate their transmission spectrum. However, the structure after the optimization looks ridiculous as the metal atoms go far away from the carbon nanotube. And the transmission coefficient has no particular trend, as it goes down from 300K to 403K, but goes up from 403K to 423K.
I am not sure if the QuantumWise software considered the temperature effect on properties, and to which extent? Maybe it's not a proper way to try to pry the temperature effect on this software?
On the other side, my device may have problem and any picky advice is very welcomed.
Thanks very much!
I am working on a case that CNT-Bi's conductance properties VS temperature. We optimized the same structure at different temperatures and then calculate their transmission spectrum. However, the structure after the optimization looks ridiculous as the metal atoms go far away from the carbon nanotube. And the transmission coefficient has no particular trend, as it goes down from 300K to 403K, but goes up from 403K to 423K.
I am not sure if the QuantumWise software considered the temperature effect on properties, and to which extent? Maybe it's not a proper way to try to pry the temperature effect on this software?
On the other side, my device may have problem and any picky advice is very welcomed.
Thanks very much!