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.
