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Benjamin Obi Tayo Ph.D. Follow
Jun 19, 2019 · 4 min read

This tutorial is for beginners who are interested in learning how to set up
and run a 4rst-principle calculation based on density functional theory
(DFT). DFT is the most widely used method by quantum chemists,
condensed matter physicists, and material scientists for calculating
important materials properties such as equilibrium geometry, quantum
energy levels, optoelectronic properties, vibrational properties, IR
spectrum, etc.

DFT can be used for both molecular systems (4nite size) or extended
periodic systems like solids. Here we focus on DFT calculations for 1D
periodic systems. As an example, we consider an armchair graphene
nanoribbon (AGNR) with N = 7 dimer lines. To 4nd out about setting up
and running a DFT calculation for a molecule or polymer, see the following:
Tutorial on Density Functional Theory using GAMESS. For DFT studies
for 2D layered materials, see the following: Tutorial on Density
Functional Theory using quantum espresso.

Geometry of armchair GNR with N = 7 dimer lines. The dotted rectangular box indicated the unit cell,
with vacuum added to avoid interaction between edges and planes.

For practical purposes, we consider only a self-consistent 4eld calculation at

4xed equilibrium geometry. A geometry optimization calculation can be
performed by selecting ‘relax’ under the calculation key, or ‘vc-relax’ if the
unit cell has to be optimized as well. For 1D systems, vacuum regions must
be added to the other two dimensions to avoid interaction between edges
and planes, as shown in the 4gure above.

A self-consistent calculation is 4rst performed using atomic

pseudopotentials to obtain the converged electron density, which is then
used to calculate the quantum energy levels of the system. A band structure
calculation is performed at the end of the self-consistent 4eld calculation in
order to predict important optoelectronic parameters such as energy band
gap and electron/hole ePective masses. All calculations are performed
using the Quantum Espresso DFT Solver. For more information, see the
following link: https://www.quantum-espresso.org/.

You can download oP-the-shelf input 4les for performing DFT calculations
for 1D systems such as a graphene nanoribbon (GNR) from this repository:
https://github.com/bot13956/Tutorial_DFT_1D_Nanomaterials_Quantum
Espresso.

Necessary Components of the Calculation

1. Atomic Pseudopotential Bles:

H.pz-rrkjus_psl.1.0.0.UPF: atomic pseudopotential 4le for Hydrogen.

C.pz-n-rrkjus_psl.0.1.UPF: atomic pseudopotential 4le for Carbon.

There are several websites where you can 4nd pseudopotential 4les, for e.g.
http://www.quantum-espresso.org/pseudopotentials.

When downloading a pseudopotential 4le, remember that the naming

convention for each 4le reveals the type of exchange-correlation potential
(LDA = Local Density Approximation, GGA = Generalized Gradient
Approximation, hybrid, etc) that was used in generating the 4le, as well as
the pseudopotential type (NC = Norm-Conserving, PAW = Projector-
Augmented Wave, and US = Ultrasoft). If your calculation is going to take
relativistic ePects (important for systems containing high-Z atoms) into
consideration, make sure you understand the diPerence between scalar
relativistic and full relativistic pseudopotentials. For example, the
pseudopotential 4les listed above for the elements H, and C are scalar-
relativistic ultrasoft LDA pseudopotentials. In general and depending on the
system, hybrid pseudopotentials perform better than GGA
pseudopotentials, and GGA pseudopotentials perform better than LDA
pseudopotentials.

2. Input Ble for performing self-consistent Beld calculations

scf.in: performs self-consistent 4eld calculations using density functional

theory.

3. Input Ble for performing non-self-consistent Beld calculations

nscf.in: performs band structure calculation after self-consistent 4eld

calculation is completed to determine quantized energy levels and Fermi
energy.

4. Input Ble for calculating the energy eigenvalues and eigenfunctions

bands.in: performs band structure calculation after self-consistent 4eld

calculation is completed. Band structure is computed along a given path
joining high symmetry points in 4rst Brillouin Zone.

5. Input Ble for generating band structure as a one-dimensional plot

bands_plot.in: re-order and re-arrange band structure data into a format

suitable for plotting.

6. Batch script Ble for scheduling (if running calculations on a cluster)

batch_script.sl: batch script for batch scheduling and allocating of

computer resources.

Analysing Results from a Band Structure

Calculation
A band structure calculation provides useful information such as:

1. Band structure plot (direct or indirect semiconductor).

2. Density of states (from which we can infer if a material is an insulator,

semiconductor, or metal).

3. Energy band gap (for optoelectronic applications).

4. Carrier ePective mass (for applications in charge transport and

thermoelectricity).

The 4gure below shows is the band structure of an AGNR with N = 7 dimer
lines. It shows a direct band gap with value of 1.305 eV. If the ions and unit
cell are relaxed using a ‘vc-relax’ calculation before performing a band
structure calculation, an improved band gap of 1.603 eV is obtained.

Geometry and electronic structure of an armchair GNR with N = 7 dimer lines. Notice that the edges are
H-passivated to avoid dangling bonds on edge carbon atoms. Band structure plot shows a direct band
semiconductor with a band gap of 1.305 eV. If the ions and unit cell are relaxed using a ‘vc-relax’
calculation before performing a band structure calculation, an improved band gap of 1.603 eV is
obtained.

In summary, we have provided a tutorial that can help beginners to set up

and run a DFT calculation for periodic systems. For more information on
how to create various input 4les as well as tuning diPerent hyperparameters
such as convergence criteria, see the quantum espresso input 4le
description documentation: https://www.quantum-
espresso.org/Doc/INPUT_PW.html.

References

1. P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009).

2. P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017).

3. Quantum Espresso URL: http://www.quantum-espresso.org.

4. NERSC for supercomputing resources: https://www.nersc.gov/.

Materials Science Graphene Nanoribbon Density Functional Theory Quantum Espresso

Band Structure

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WRITTEN BY

Benjamin Obi Tayo Ph.D. Follow

Physicist, Data Science Educator, Writer. Interests: Data

Science, Machine Learning, AI, Python & R, Predictive Analytics,
Materials Sciences, Biophysics

Modern Physics Following

Modern Physics covers topics in particle physics, cosmology,

quantum physics, materials physics, space physics,
computational physics, applied physics, as well as any physics-
related inspiring articles or stories.

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