MnSb Assignment
MnSb Assignment
ASSIGNMENT
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.
Cp - to copy a directory.
rm – to remove a directory.
mv – for making a directory.
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.
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”