Questions tagged [tight-binding]

Questions related to the tight binding method in materials science.

Filter by
Sorted by
Tagged with
7
votes
0answers
35 views

The quantum spin Hall phase with Z2 = 0?

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 ...
11
votes
1answer
143 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 ...
7
votes
0answers
55 views

Construct a parity operator at a TRIM point?

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 ...
8
votes
2answers
248 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 ...
7
votes
0answers
40 views

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

Give a tight binding matrix of a few atomic layer thin film system, is it possible to construct a tight binding matrix of higher atomic layers thin film from the lower one? For example, I have a 4 ...
6
votes
0answers
55 views

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

I am getting myself acquainted with Wannier Tools. Wannier Tools requires two inputs, a wt.in file, and a .dat file. This .dat file should have the structure explained in the manual here. This file ...
8
votes
1answer
75 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 ...
6
votes
1answer
105 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 ...
6
votes
0answers
71 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 was characterised by the Z2 index. And the Chern number was used characterised the ...
7
votes
0answers
67 views

Orbital-free DFT and Density Functional Tight-Binding: Comparison

There are many flavors of DFT that are alternative or go beyond the formulation of Kohn and Sham (KS-DFT). Some of these are based on approximations that sacrifice accuracy when compared to KS-DFT, ...
16
votes
1answer
1k 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 ...
21
votes
2answers
399 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 ...
12
votes
1answer
152 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 ...
17
votes
1answer
117 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 ...
16
votes
1answer
154 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 ...