Sri Lanka Institute of Information Technology

EC304 Physical and Optoelectronics

B.Sc. Eng. - Year 3 Semester 1
Lab 03 Electronic Structure of Materials using LmtART.
Introduction
During this lab you will be able to understand the structure of materials such Si, Ge using a
software called LmtArt.
1. Structure of Materials.
It should be clear that all matter is made of atoms. From the periodic table, it can be
seen that there are only about 100 different kinds of atoms in the entire Universe.
These same 100 atoms form thousands of different substances ranging from the air we
breathe to the metal used to support tall buildings. Metals behave differently than
ceramics, and ceramics behave differently than polymers. The properties of matter
depend on which atoms are used and how they are bonded together.
2. LmtART.
The program LmtART is an implementation of full-potential linear-muffin-tin-orbital
method for electronic-structure calculations. It is designed to perform band structure,
total energy and force calculations within the methods of density functional theory
(DFT).
3. Mind Lab.
Mind Lab is a software for Windows systems which performs electronic structure
calculations of crystalline solids. The engine of the MINDLab is a program called
LmtART. In this software you will be able fill up details of different materials and
cmpute their band gap and various other properties.

Activity 1.
Band Structure of Si.
1. Open the Mind lab software and click on the project tab and select BandLab.

Figure 1 Build new project

2. Fill the table with the necessary data given in the lab sheet.
1 atomic unit = 0.529177249 Angstrom.
Length = Breadth = Height = a = b = c = 5.43Ao
Atomic Charge of Si = 14.
Position of Si atom one 0.0 . 0.0 . 0.0
Position of Si atom two = . .
Primitive Translation = (Refer the topic Primitive
Translation at the end of the lab sheet).

Figure 2 Si atomic structure

Figure 3 Structure property table

3. Next select the tab properties and select the radio button Find Property and select Flat
Band and press compute.

Figure 4 Define the output graph.

4. Click the Virtualize Using Currently Selected Option to observe the Energy Band

diagram. Using the diagram answer the questions.

Figure 5 Fat Bands Visualization

panel

Questions:
Interpret using the diagram:
(a) The band gap.
(b) Explain whether Si is a direct B6 material.
(c) Explain what is the meaning of X W, X K, , in the x axis.
(d) Using this band diagram explain why Si is not a very good material for optical device

fabrication.

Activity II
Repeat the above Activity 1 for GaAs. Find:
1. Length, Breadth, Height.
2. Atomic Charge.
3. Position of Ga atom one.
4. Position of Si atom two.
5. Primitive translation.

Primitive lattice Cell.

An ideal crystal is constructed by the infinite repetition of identical structural units in space.
In the simplest crystals the structural unit is a single atom, as in copper, silver, gold, iron,
aluminium, and the alkali metals.
The structure of all crystals can be described in terms of a lattice, with a group of atoms
attached to every lattice point. The group of atoms is called the basis; when repeated in space
it forms the crystal structure. The basis consists of a primitive cell, containing one single
lattice point. Arranging one cell at each lattice point will fill up the entire crystal.
So the arrangement of the primitive lattice cell in each structure is called the primitive
translation matrix. For example for Si crystal there are 3 primitive cells for one single lattice
point where two have opposite orientations and one stays the same.
Lattice point one - [1/2, 1/2, 0.0],
Lattice point two - [1/2, 0.0, 1/2],
Lattice point three - [0.0,1/2, 1/2],
For most of the semiconductor compound or crystals the primitive translation vector is the
same since all have a valency of 4.