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Abstract
By emloying the first principal pseudopotential plane wave method, in thise work
the structural and electronic parameters of MgN, RbN, CsN, CaN and LiN are
ivestegated .
We obtained there parameteres in different phases RS, CsCl, and ZB by calculating
the total energy at various value of the lattice parameteres arround an hypothetical
values.
Introduction
The development of new electronic and optoelectronic materials depends not only on
materials engineering at a partical level ; but also on a clear understanding of the
properties of materials and the fundamental scince behind these properties.
It is the properties of materials that eventually determine it’s usefulnesse in an
application.
Is impossible to develop new materials without the proper characterization of their
structur and properties structur-properties relationships have always been fundamentally
and intrinsically important to materials science and engineering.
The calculation detail
The calculation are performed using pseudopotential method based on the density
functional theory,incorporated in to the quantum Espresso code.
Structural and electronic properties
We summarized the structural properties in the next table, from Dos plot we can
conclure that the CsN,KN,RbN,BaN and CaN compounds are magnetic in the three phases
(CsCl,RS,ZB) ;MgN,LiN and SrN are magnetic in ZB and RS phases, the Na Nis magnetic
only in RS phase and the Be Nis not magnetic at all.
B’
a(Bohr)
Emin (Ev)
MgN
RS
8 ,36
4,06
-61,852583
CsCl
5,13
4 ,09
-61,805858
ZB
9,10
4,43
-61,817235
RS
11,54
4,03
-70,362812
CsCl
6,87
4,18
-70,3632
ZB
12,66
4,60
-70,345835
RS
11,54
4,03
-74 ,047796
CsCl
6,87
4,65
-74 ,045631
ZB
12,66
4,60
-43,758262
RS
11,54
4,12
-161,785738
CsCl
6,87
4,29
-161,756001
ZB
12,66
4,02
-161,744822
RS
11,54
2,4
-43,898037
CsCl
6,87
4,5
-43,154
ZB
12,66
4,13
-43,09281
RbN
CsN
CaN
Lin
CsN Dos
RS
CsCl
ZB
MgN DOS
ZB
CsCl
RS
BeN DOS
CsCl
RS
ZB
Conclusion
In summary we have investegated the structural and electronic propreties of MgN,
RbN, CsN, CaN and LiN and we found that some compound are magnetic.
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