Department of Physics, Pachhunga University College, Aizawl, 796001,India
The model of monatomic Fe-nanowire is formed by the
supercell method in which the position of Fe atom is taken as(0.5, 0.5, 0.5)
and the vacuum of 10 ̊A is applied along x-axis and y-axis in order to discontinue the atomic wave functionand to break the crystal symmetry
along x and y direction. As a result of this the repetition of the atom takes
place only in one direction i.e. along the z-axis. The structure thus obtained
is 1D Fe atomic chain (periodic linear chain of identical atoms with a single
atom per unit cell) with the repetition along z-axis as shown in Fig.1a. The
lattice constant (a and b) of the Fe-wire has been changed to a=b=10 ̊A. The lattice constant (c) was optimized and the plot of energy
ver-sus c is shown in Fig.1a(top). The optimized lattice constant(c) of Fe-wire
is 2.38 ̊A.
1- Creation of the struct file (the starting structure )
Title:
| Lattice:
Type: B |
| Spacegroups from Bilbao Cryst Server |
a= b= c=
α= β= γ=
Inequivalent Atoms: 1
Atom 1: Z= RMT=
Pos 1: x= y= z=
Number of symmetry operations: generate
View only mode -->edit STRUCT file
- X supercell 1x1x9 ( to create the nanowire structure)
Filename of original struct file:
Number of cells in x direction:
Number of cells in y direction:
Number of cells in z direction: 9
Optional shift of all atoms (fractional coordinates)
in x direction:
in y direction:
in z direction:
Enter your target lattice type:B
(Some choices are restricted by symmetry)
For surfaces or isolated molecules: (for P lattice only)
Vacuum in x-direction [bohr]: 10
Repeat atoms at x=0:
Vacuum in y-direction [bohr]: 10
Repeat atoms at y=0: Vacuum in z-direction [bohr]:
Repeat atoms at z=0:Y
Number of cells in x direction:
Number of cells in y direction:
Number of cells in z direction: 9
Optional shift of all atoms (fractional coordinates)
in x direction:
in y direction:
in z direction:
Enter your target lattice type:B
(Some choices are restricted by symmetry)
For surfaces or isolated molecules: (for P lattice only)
Vacuum in x-direction [bohr]: 10
Repeat atoms at x=0:
Vacuum in y-direction [bohr]: 10
Repeat atoms at y=0: Vacuum in z-direction [bohr]:
Repeat atoms at z=0:Y
The new tructure
View only mode -->edit STRUCT file
Title:
| Lattice:
Type: P |
| Spacegroups from Bilbao Cryst Server |
Lattice parameters in
a=
b=
c=
α=
β=
γ=
Inequivalent Atoms: 18
Atom 1:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 2:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 3:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 4:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 5:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 6:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 7:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 8:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 9:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 10:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 11:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 12:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 13:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 14:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 15:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 16:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 17:
Z=
RMT=
Pos 1:
x=
y=
z=
Atom 18:
Z=
RMT=
Pos 1:
x=
y=
z=
Number of symmetry operations:
generate
View only mode -->edit STRUCT file
- X sgroup (this step is not necessary, it's just to small unit cell)
Title:
Lattice parameters in
a= b= c=
α= β= γ=
Inequivalent Atoms: 1
Atom 1: Z= RMT=
Pos 1: x= y= z=
Pos 2: x= y= z=
Number of symmetry operations:
View only mode -->edit STRUCT file
Title:
| Lattice:
Spacegroup: 63_Cmcm |
Splitting of equivalent positions not available. To split you must select a lattice type | Spacegroups from Bilbao Cryst Server |
a= b= c=
α= β= γ=
Inequivalent Atoms: 1
Atom 1: Z= RMT=
Pos 1: x= y= z=
Pos 2: x= y= z=
Number of symmetry operations:
View only mode -->edit STRUCT file
My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences. 
1 Comments
Thanks sir. It is very helpful. Will you please describe how to make a surface(2D)?
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