Questions tagged [tight-binding]

Questions related to the tight binding method in materials science.

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24 votes
2 answers
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Easy ways to generate "teaching" band structures in Python?

I'd like to introduce band structure to a class of undergraduate chemists, along the lines of Roald Hoffmann's Solids and Surfaces. That is, I'd like to start with a s-band in 1D, which is easy ...
Geoff Hutchison's user avatar
23 votes
2 answers
2k views

Derivation of Slater-Koster equations

I am trying to derive the Slater-Koster equations (Table. 1 of Ref. 1) for the two-centre approximation of hopping integrals between atomic orbitals. I understand that Slater-Koster approximates the ...
kat's user avatar
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17 votes
1 answer
5k views

How to understand the time-reversal symmetry in graphene?

A lot of references say that the Dirac cone in graphene is protected by inversion and time-reversal symmetries. How can one understand this statement? How can one show explicitly that the gapless ...
JensenPang's user avatar
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17 votes
1 answer
845 views

How to construct a Tight-Binding Hamiltonian from first-principles computations?

Effective Hamiltonian approaches such as the Tight-Binding method played a central role in the reconciliation between chemistry and in physics in the solid state. A classical and complete treatment of ...
epalos's user avatar
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17 votes
1 answer
130 views

Benchmark transition state geometries in condensed phases

I'm seeking references/benchmarks for transition state geometries of reactions in condensed phases like crystals, zeolites, or surfaces. Basically the system just needs to be considered big, yet ...
Cody Aldaz's user avatar
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14 votes
0 answers
337 views

Calculating the Chern number on a 2D surface of a 3D insulator

I want to calculate the Chern number of a surface of 3D time reversal insulator. I know the 3D topological insulator is characterized by the Z2 index annd that the Chern number can be used to ...
JensenPang's user avatar
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12 votes
1 answer
556 views

DFT vs tight-binding solutions for a Dirac cone in graphene: Why is the DFT version squeezed?

I'm a beginner at DFT calculations with VASP software. I use it to calculate the band structure of graphene and I obtain the following result: I used it to calculate the band structure of graphene ...
JensenPang's user avatar
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12 votes
0 answers
134 views

Orbital-free DFT and Density Functional Tight-Binding: Comparison [closed]

There are many flavors of DFT that are alternative to, or go beyond the Kohn-Sham formulation (KS-DFT). Some of these are based on approximations that sacrifice accuracy when compared to KS-DFT, but ...
epalos's user avatar
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11 votes
1 answer
335 views

How to use wavefunctions/density to determine which orbitals lead to edge states?

I have a large matrix for a 1D zigzag edge model of an otherwise $3\times 3$ tight-binding Hamiltonian (3 basis functions, each corresponding to an atomic orbital), involving the variable $k_x$. The ...
TribalChief's user avatar
  • 2,321
11 votes
1 answer
415 views

Software recommendations to construct band structures using tight binding

I am at the beginning of computational materials modeling. My objective is to calculate the electrical conductivity of a system that consists of several thousand atoms, and running DFT calculations is ...
wenu's user avatar
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10 votes
1 answer
273 views

Tools for working with tight-binding models

I would like to analyze a Slater-Koster tight binding model for some materials. I have the data for both the Hamiltonian as a matrix-valued map on the reciprocal lattice $H_{mn}(\vec{T})$ and the ...
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10 votes
1 answer
80 views

Is it possible to construct a tight binding matrix of high atomic layer thin film from the lower one?

Given a tight binding matrix of a thin film system with a few atomic layers, is it possible to construct a tight binding matrix of higher atomic layers thin film from the lower one? For example, I ...
JensenPang's user avatar
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9 votes
2 answers
2k views

Data format of wannier90_hr.dat from wannier90

I did a calculation on a bulk system with DFT and fit it with the tight binding matrix with wannier90. There is question on this. I try to write my own code to construct a slab tight binding matrix ...
JensenPang's user avatar
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9 votes
1 answer
273 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 ...
PBH's user avatar
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9 votes
1 answer
494 views

How to calculate the parity of a band at a particular point in Brillouin zone

Some references mentioned that the calculation of $Z_2$ topological invariant of a crystal can be greatly simplified if the crystal contains inversion symmetry. But it involves the calculation of the ...
JensenPang's user avatar
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9 votes
0 answers
364 views

How to interpret WannierTools Python code that generates tight-binding model in the wannier90_hr.dat format? [closed]

I am getting myself acquainted with Wannier Tools. Wannier Tools requires two inputs, a wt.in file, and a .dat file. This ...
TribalChief's user avatar
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8 votes
1 answer
264 views

Which software is suitable for visualizing the electron wavefunctions in a crystal?

I'd like to use the tight-binding model with a linear combination of atomic orbitals. It should show the full energy bands, as well as the spatial probability distribution for each eigenfunction of ...
Hans-Ulrich Rudel's user avatar
7 votes
0 answers
184 views

Cheap NMR shift calculations in periodic systems [closed]

I am looking for an electronic structure method code (e.g. tight binding DFTB) that supports cheap calculations of NMR shieldings and has support for periodical systems. I would be grateful for any ...
bananenpampe's user avatar
7 votes
0 answers
45 views

The quantum spin Hall phase with Z2 = 0? [closed]

I used first principle calculations to study the thin film model. An obvious crossing was shown to appear at the gamma point when the edge state was calculated, which was originally predicted to be ...
JensenPang's user avatar
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7 votes
0 answers
119 views

Construct a parity operator at a TRIM point? [closed]

I want to calculate the band parity at some TRIM (time-reversal invariant momentum) point in Brillouin zone. Parity was defined as the eigenvalue of the inversion operator. My question is how to ...
JensenPang's user avatar
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6 votes
1 answer
881 views

Calculating the surface state with Wannier tools

Currently I met a problem when I calculate the surface state of a topologically non-trivial thin film system. I did a DFT calculation and fit the result with wannier function. The fitting looks pretty ...
JensenPang's user avatar
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6 votes
0 answers
105 views

Methods to build tight-binding models for realistic materials [closed]

I am aware that a standard way to build tight-binding models for realistic crystalline systems is by using the Maximally-localized Wannier Functions (MLWFs) as implemented in the Wannier90 Fortran ...
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6 votes
0 answers
114 views

Constructing the symmetry operator from k.p Hamiltonian [closed]

I have a question regarding to how to construct an operator from k.p Hamiltonian. Maybe there are some problems in my understanding, I hope you can point me out and correct my description if I made ...
JensenPang's user avatar
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5 votes
0 answers
169 views

How to set up tight-binding calculations for Si-C system in LAMMPS? [closed]

In a project, I have to simulate the reaction between carbon nanotube (C) and molten silicon (Si) using LAMMPS. As far as I learned, there is not a classical force field capable to simulate the Si-C ...
meTchaikovsky's user avatar
4 votes
1 answer
53 views

Tight binding packages for Fermi velocity of slabs

I'm studying some topological materials through first principles methods (very trendy I know) and have a question about extracting the Fermi velocity. I'd like to use a wannierised model to ...
MSteg's user avatar
  • 311
4 votes
0 answers
132 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, ...
SG_commun20's user avatar
3 votes
1 answer
168 views

How to determine the concrete value for the wavenumber in tight-binding approximation

As a simple problem setting, consider a one-dimensional linear crystal of NaCl with only 1s orbitals, where the atomic distance between Na and Cl is also assumed to be 0.5 Å for simplicity (Fig. 1). ...
neco's user avatar
  • 1,779
3 votes
1 answer
201 views

How to get the crystal/ligand field splitting of d orbital of Fe complex using Quantum Espresso

So I am working with Quantum Espresso (6.5) and we have built a few square planar Fe complexes (to be specific $\ce{Fe(NH_2)_2(OH)_2}$ cis and trans), and we ran scf (self consistent calculation) and ...
Harshdeep Chhabra's user avatar
3 votes
0 answers
33 views

Z2 Topological Invariant for 2D Systems

$\mathbb{Z}_2$ topological invariant is typically calculated based on the parity of occupied bands at time-reversal invariant momenta (TRIM) in the Brillouin zone. The WannierTools docs states that we ...
Jaafar Mehrez's user avatar
3 votes
0 answers
26 views

boundary states of higher-order topological insulators [closed]

What are the standard computational methods used in obtaining the edge and corner states of higher-order topological insulators? From my understanding, the DFT code calculates the bulk properties of a ...
user avatar
2 votes
0 answers
32 views

Symmetries and Permutation in the Slater-Koster matrix elements

In Wikipedia there is a list of Slater-Koster matrix elements, but not all of them are listed because "matrix elements that are not listed in this table can be constructed by permutation of ...
Qwertuy's user avatar
  • 181
2 votes
0 answers
45 views

What is a lattice regularization scheme? [closed]

I am trying to read this paper Chiral Anomaly from Strain-Induced Gauge Fields in Dirac and Weyl Semimetals https://journals.aps.org/prx/abstract/10.1103/PhysRevX.6.041021 In section II the authors ...
Yizhar Amir's user avatar