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How can we get the I-V curves with openmx
Date: 2019/08/17 19:11
Name: Ryoehi Nishioka   <>

Dear all,
I'm new to use openmx package.
I hope to evaluate the electronic conductivity of semiconductor with I-V curve.

Which type value of current is suitable to get I-V curves ?

Now I am thinking that the value of "AverageCurrentDensity" in the file "[SystemName].current" is suitable for the purpose because the surface which is vertical to the bias direction is not always same in my calculation models.
I do not know I am right for my purpose.

Best regards,
Ryohei Nishioka
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Re: How can we get the I-V curves with openmx ( No.1 )
Date: 2019/08/20 19:55
Name: Lovleen Kaur  <>

Dear Ryoehi Nishioka
By applying bias voltage on your system you can calculate current. For this you have to place your semiconductor between two semi-infinite leads on each side of the system then first you have to run leads that will give you .hks files used in second step that is NEGF calculations. The leads can be same as your semiconductor or may be of some other material depending on your calculations.
You can follow "Electronic Transport Calculations" section of OpenMX manual for this.
I am not aware of your system so can't say anything about whether you can apply this method or not?

With regards,
Lovleen Kaur
Re: How can we get the I-V curves with openmx ( No.2 )
Date: 2019/08/22 16:17
Name: Ryoehi Nishioka  <>

Dear Lovleen Kaur

Thank you for your replying me. Yes, I'm mentioning about NEGF calculation. By NEGF some surrent data are made(ex AverageCurrent and k-resolved current in SystemName.current and Sum of Current in SystemName.std), though I have no idea to choose which one to evaluate I-V characteristics. The problem is there. Could you advise me if you have some knowledge.

Best regards,
Ryohei Nishioka

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