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MnSb Assignment

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13 views

MnSb Assignment

Uploaded by

jmjeshika
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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COMPUTATIONAL LAB

ASSIGNMENT

Roll No: P240409


Name: Jeshika J M
Course code: PHY1075
Title: Analysing the crystal structure MnSb
MnSb

Aim
• Basic Linux commants and Visualization of crystal structure
• To optimise the crystal structure of MnSb and to study their
energy - volume graph.
• To analyse band structure of MnSb.
• To calculate and analyse the density of states (DOS) and
projected density of states (PDOS) for MnSb .
• To optimise the magnetic ordinary of MnSb.

Theory
Manganese antimonide (MnSb) is a ferromagnetic compound with the
following properties:
Crystal structure: MnSb crystallizes in the hexagonal P6₃/mmc space
group and has a structure similar to Molybdenum Carbide MAX Phase.
Magnetic properties: Mnsb is the only ferromagnetic compound in the
first-row transition-metal antimonides. It has a high Curie temperature
of around 600 K and a saturation magnetization of 110 emu/g.

Linux commands:
Pwd – to know which directory is currently working.
Is – to see what files are there in current directory.
Cd – to change directory into a folder.

cd.. – to return to previous directory.

mkdir – to make a new directory

Cp - to copy a directory.
rm – to remove a directory.
mv – for making a directory.

Energy Vs Volume Plot


• This Plot is used to find the most stable optimized structure by
modifying volume of unit cell.

• A crystal structure is choosen as hundred percent volume of


atomic unit cell.
• The unit cell volume is decreased from 100% to 94% and
increased from 100% to 106%, then the volumes are calculated.
*After SCF calculation are done for all these percentages, the total
energies for these systems are obtained and plotted thus we get the Ev
plot.
*The curve plotted is a parabola which can tell us about the stable
structure of crystal.

Band
In a solid, the atoms are so closely packed that their individual energy
levels overlap, forming continuous ranges of energy called energy
bands. The most important bands are:
• Valence Band: The energy band that is filled with electrons in the
ground state. It represents the highest range of energies that
electrons occupy at absolute zero temperature.
• Conduction Band: The energy band above the valence band.
Electrons in this band are free to move throughout the material,
contributing to electrical conduction.

Band Gap
The band gap (also known as the energy gap) is the energy difference
between the top of the valence band and the bottom of the
conduction band. It is a crucial property that determines the electrical
conductivity of a material. Band gap of MnSb: 0 eV. So,it is a good
conductor.

DOS and PDOS


DOS-Density of states: It represents the number of electronic states
available at each energy level in a material. It is crucial for
understanding the electronic structure and properties of a material,
including its conductivity and band structure
PDOS – Projected Density of states: It is a refinement of Dos that
projects the total Dos onto specific atoms, orbitals, or types of states in
a material. This allows for a more detailed analysis of which atoms or
orbitals contribute to specific features in the DOS, such as peaks or
gaps.

Procedure
Vesta software:
• A CIF file is downloaded from sites such as material project and
COD data base.
• We can download the desired structure based on our crystal
interest from sites.
* Go to directory in which CIF is downloaded * use the command “vi
(name). cif”.
* Now details of crystal structure is clearly seen are noted. And those
values (a,b, c, x,s,v)
* For vesta simulation, open the software and browse the downloaded
CIF file.
* We can see the properties of crystal.
Energy Vs Volume plot
For MnSb crystal.The crystal system chosen to plot EV curve is MnSb.
The ‘.cif’ files for these structures can be obtained from ‘materials
project’ (or) Files ‘crystallographic open database’.
*These cif files are used generate Quantum espresso input files named
as ‘.in’ files along with their pseudopotential files. These files are
opened in ‘Ubuntu’ or ‘linux’ for further calculation.
*The in’ files have a distinguished pattern where ‘cell parameters’ have
the vectors placed. The ‘cell parameters’ are changed from a 94% to
106%. With a increment of percent from 100%. After the values are
changed, we run SCF calculation for all these in’ files created from
’94.in’ to ‘106.in’.
*The calculation may take a few minutes after the SCF procedure is
done. The total energy and total volume are obtained by using the
code ‘grep! (name).out’ and ‘grep volume(name).out and for energy
and volume respectively.
*The obtained values are stored in ‘.dat’ files and plotted using
‘xmgrace’ application. There we interpolate the points we recorded and
obtain the EV curve.
Band structure
To calculate the band structure the following steps are followed:
1. create “scf.in” nbnd=20 [Fermi energy]
2. create “nscf.in” - ! occupation. [highest occupied level and lowest
unoccupied level]
3. Create”scf_Band.in” changed k path from that file [Bands values]
4. Create “Band.in” file & Bands
Outdir=’./out/’
Prefix=’aiida’
Filband=’bands.dat
5. Plot the band as “Plotband.x”

DOS and PDOS


* Initialize the computational environment and load pseudopotential
for MnSb
*Perform self-consistent field (SCF) Calculations to determine the
ground- state electron density.
* calculate the total DOS for each material.
* Project the DOS onto specific atomic orbitals to obtain the PDOS.
*Plot the DOS and PDOS, make the fermi level, and identify key feat
ures such as bandgaps and orbital contributions.

VISUALIZATION OF CRYSTAL STRUCTURE


Scf .in
Energy Vs Volume observation table

Energy Vs Volume graph


• MnSb is most stable at volume = 449.1869(a.u.)^3
Band structure

• The fermi energy for MnSb = 12.3376 eV


Density of state
Projected Density of states

• We analysed DOS and PDOS of MnSb


• MnSb is a conductor.
E vs V graph for MnSb (Ferromagnetic)
The compound MnSb is stable at ferromagnetic during the magnetic
ordering.so, MnSb(Manganese Antimonide) is a ferromagnetic
compound. The above displayed graph is the E vs V ferromagnetic
graph of MnSb.

The table for the graph is:

RESULT AND CONCLUSION


Hence we visualized crystal structure, E vs V graph, Band
structure, DOS and PDOS and analysed magnetization of MnSb.
• MnSb is most stable at volume = 449.1869(a.u.)^3
• The fermi energy for MnSb = 12.3376 eV
• MnSb is a conductor
• Band gap of MnSb: 0 eV.

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