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
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 ...
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&...
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 ...
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 ...
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 ...
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 ...
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.” ...
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, (...
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. ...
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 ...
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, ...
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 (...
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 ...
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 ...
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
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 ...
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 ...
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 ...