Questions tagged [electronic-transport]

Questions about electron transport.

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5 votes
2 answers
72 views

How can I get the projected density of states within the Green's function method?

I have this Green's function matrix $G^r= (E \mathbb{I} - \hat{H})^{-1}$ in the $|\textrm{site}\rangle\otimes|\textrm{orbital}\rangle\otimes|\textrm{spin}\rangle$ Hilbert space, and I am curious if ...
6 votes
3 answers
2k views

Difference between "electrical" and "electronic"?

I found that people often measure "electrical conductivity", but some may say "electronic conductivity". Can anyone explain the terms "electrical" and "electronic&...
  • 1,803
4 votes
0 answers
78 views

Is it possible to obtain the current-voltage characteristic for a crystal using the Hartree–Fock (or DFT) calculation?

In continuation of the question of obtaining an electrical conductivity tensor (ECT) from the “first characteristics”, will my following suggestion be correct? Since a crystal with an applied-to-it ...
  • 467
3 votes
0 answers
74 views

Can the electrical conductivity tensor of a crystal be obtained from a Hartree-Fock calculation?

Let’s assume that a crystal has been calculated by Hartree–Fock (HF) method (or DFT one), i.d., so to speak, the "first characteristics", which are eigenvalues and eigenvectors, as well as ...
  • 467
6 votes
1 answer
196 views

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.” ...
  • 634
9 votes
1 answer
272 views

Transiesta output through a single gold atom

I am looking for the electron transport study in a single gold atom, like the system of single carbon atom shown in transiesta paper by Nick Papior et al. Computer Physics Communications, 212, 8-24, (...
  • 135
6 votes
0 answers
82 views

Why do both my GGA+U and HSE06 calculations suggest that my material is a semiconductor, when I know it should be a conductor?

I am considering a material that exhibits metallic properties from the four probe measurements between 50-400K. Its electrical conductivity is about 15-20 S/cm and kept almost unchanged with ...
  • 1,803
8 votes
1 answer
184 views

Can deformation potential theory be applied to 2D and 1D systems?

I was pointed towards the use of the Deformation Potential (DP) theory to calculate the electron relaxation time in a previous question. However, I still have a doubt regarding its applicability to 2D ...
  • 2,528
4 votes
0 answers
73 views

How to implement a Weyl semimetal in tight binding? [closed]

I want to study electronic and thermal transport properties of a Weyl semimetal. Until now, I have used only the continuum model hamiltonian ($H=k⋅σ$). As the continuum model has several limitations, ...
6 votes
2 answers
115 views

Are there tools to calculate the electrical conductivity of large (>1000 atom) nanostructures?

Are there any free to use tools which can be used to calculate the electrical conductivity of nanostructured materials. The systems that I am interested in consist of several thousand atoms, and ...
  • 2,528
5 votes
0 answers
63 views

Validity of estimating electron relaxation time using the smallest cross section of a structure

I am studying nano-scale constrictions in semiconductor materials. Imagine two nano-particles joined together by a single point of crystalline contact to look like an hour-glass filled with sand. ...
  • 2,528
8 votes
2 answers
281 views

Mobility and chemical potential

I have been studying the Boltztrap2 software to calculate the thermoelectric properties of materials. However when following the tutorial given, the Seebeck coefficient is plotted against ...
8 votes
1 answer
257 views

How to evaluate the electron relaxation time of nanostructures computationally

I am working with Si nanowires using the SIESTA ab initio code and the BoltzTraP2 Boltzmann transport equation solver. However, the output of the BoltzTraP2 code comes per relaxation time (...
  • 2,528
7 votes
1 answer
63 views

Comments on the electronic relaxation time variation between nanowire configurations

I am studying Si nanowires with different cross sections. In my work, I plan to evaluate the thermoelectric performance variation between different configurations. To achieve this, my current approach ...
  • 2,528
9 votes
1 answer
166 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 ...
  • 2,528
10 votes
1 answer
87 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
0 answers
97 views

Single electron transfer periodic DFT in VASP [closed]

I have the following question: I am currently studying the electrocatalytic $\ce{CO2}$ reduction reaction (CO2RR) on $\ce{Cu}$ materials using periodic DFT calculations and I am using the ...
10 votes
2 answers
119 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 ...
  • 985
10 votes
2 answers
164 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 ...
  • 19.3k
10 votes
4 answers
475 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 ...
  • 19.3k