Title of article :
First principle study of the electronic and magnetic properties of a single iron atomic chain encapsulated in boron nitrite nanotubes
Author/Authors :
Fathalian، نويسنده , , Ali and Jalilian، نويسنده , , Jaafar and Shahidi، نويسنده , , Sahar، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2011
Abstract :
The electronic and magnetic properties for a single Fe atom chain wrapped in armchair ( n , n ) boron nitride nanotubes (BNNTs) ( 4 ≤ n ≤ 6 ) are investigated through the density functional theory. By increasing the nanotube diameter, the magnetic moments, total magnetic moments and spin polarization of Fe @ ( n , n ) systems are increased. We have calculated the majority and minority density of states (DOS) of armchair Fe @ ( 6 , 6 ) BNNT. Our results show that the magnetic moment of the system come mostly from the Fe atom chain. The magnetic moment on an Fe atom, the total magnetic moment and spin polarization decrease by increasing the axial separation of the Fe atom chain for the Fe @ ( 6 , 6 ) system. The Fe @ ( 6 , 6 ) BNNT can be used in the magnetic nanodevices because of higher magnetic moment and spin polarization.
Keywords :
D. Magnetic moment , D. Polarization , B. Density functional theory , A. Boron nitride nanotube
Journal title :
Solid State Communications
Journal title :
Solid State Communications