Questions tagged [electronic-transport]

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8
votes
1answer
92 views

Evaluating Seebeck coefficient using DFT

I am working with semiconductor materials using the SIESTA DFT package. I have tried the BoltzTraP2 software interface with SIESTA, however the results (Seebeck coefficient of MgO and Si) did not ...
9
votes
1answer
65 views

What is signified by the properties of the electronic band structure?

When considering the band structure of two materials or two structures along a specific k path, what exactly is meant by the gradient and the distance between band lines? Does this show any ...
10
votes
2answers
83 views

Quantifying electronic overlap?

I am trying to understand how to quantify the electronic interaction/conduction/overlap between two metal cores at varying distances. As someone who works primarily with classical MD, and has less ...
8
votes
2answers
123 views

Theories for electronic transport calculations

Both software I know that do electronic transport calculations (TranSIESTA and QuantumATK) , use Non-equilibrium Green's function (NEGF) method. Are there other theoretical methods that can be used to ...
9
votes
4answers
294 views

Tools for electronic transport calculations

Electronic transport calculations play an important role in device simulation. What tools can do electronic transport calculation? I am familiar with TranSIESTA (a module of SIESTA program) and ...