Questions tagged [transport]
Questions related to transport phenomena (e.g. charge transfer, heat conduction, molecular diffusion).
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Gate potential wiith siesta/transiesta
I want to study the effect of adding a gate to quantum transport device, the problem that i encounter is that in siesta manual there are two methods to do so, the first is "Geometry.Charge" ...
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Request for Transiesta - Tbtrans error: "The electrode down-folding region is 0 in the device region"
When I run transiesta calculation, the scf converges, and the tbtrans output shows the following error,
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Calculation of charge transport with the non-orthogonal basis Hamiltonian based on the non-equilibrium Green's function method
I am thinking about one question. If the Hamiltonian matrix is based on the non-orthogonal basis, how to compute the charge conductance with the Non-Equilibrium Green's Function (NEGF) method.
Suppose ...
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The electrode down-folding region is 0 in the device region
When I run transiesta calculation, the scf converges, and the tbtrans output shows the following error,
...
- 359
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How to set the different left and right electrodes of transiesta？
I am using transiesta, which works when the left and right electrode structures are consistent. Now I want to know how to set up the different left and right electrodes, how I should prepare the ...
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Transiesta warning (Error on inverting X6/C7 with error: 1)
I have run into trouble when I try to do transport calculations in TranSIESTA. I got this message in the output file, before reaching convergence:
...
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2
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Transiesta SCF not converged
I have encountered a convergence problem in my structure device in Transiesta calculation, the calculation doesn't converge. Recently I try to decrease the mixing weight parameter to 0.00001. For some ...
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If the system respects time-reversal symmetry, does the T-even anti-symmetric conductivity tensor indicate a dissipationless transport?
In this paper, the authors discuss the three response relations or Ohm's law for spin/charge transport. The first one is the spin Hall effect described by:
$$J_j^i=\sigma_{s}\epsilon_{ijk}E_k \tag{1},$...
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TBT Transiesta Calculation error
I have a problem with a Transiesta calculation, I could not get the transmission (TBT calculation) as well DOS and current. I perform the I-V for graphene nanoribbons (electrode containing 20 atom , ...
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What are differences between Mott and Anderson transitions?
Can anyone please explain the differences between Anderson and Mott insulator-metal transition? I found some information in the book named "The_Physics_of_Amorphous_Solids".
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Meaning of Kronecker Product in Transport Theory behind BoltzTrap2
I am somewhat confused by the use of a Kronecker Product in Madsen, Georg K. H. et al. “BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients.” ...
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Value of density of state effective mass and transport effective mass to calculate conductivity [closed]
How can density of state effective mass and transport effective mass can be defined to calculate conductivity for a cubic system with parabolic but anisotropic dispersion relation? What will be the ...
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Which energy should I consider while trying to analyse the variation in transport coefficients with temperature?
I am using the BolzTraP code [I'm completely new to this code] to calculate the thermo-electric coefficients as per this tutorial. And the output file obtained from BoltzTraP is given below. The ...
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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 ...
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How is SIESTA and TranSIESTA different from plane wave DFT codes?
This question is complementary to a previous question. I have experience with the plane-wave DFT codes VASP and Quantum ESPRESSO. I would like to try SIESTA for the main purpose of using TranSIESTA ...
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Conductivity Computations of Molecular Wires [closed]
I am interested to compute the conductivity properties of some molecular organic wires in SIESTA.
Since I am new in SIESTA, I would appreciate a guide for beginners to this field.
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Is there a (free) GUI to setup transport calculations using SIESTA?
I am very interested in doing transport calculation with SIESTA.
My problem is that it is a little hard for me to understand and setup the input files to be used with TranSIESTA (the module that do ...
- 22.3k
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How to simulate atomic scattering from solid walls at finite temperature for a particles in a box simulation?
I'm not sure if this will be considered on-topic, let's see what happens. I've asked this previously in Physics SE and it was closed as needing focus. It is now past 30 days and too late to consider ...
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