QC435 : Study of electronic and magnetic properties of silicon carbide nanotube filled by transition mextals
Thesis > Central Library of Shahrood University > Physics > MSc > 2018
Authors:
Zahra Afshoon [Author], Tayebeh Movlarooy[Supervisor]
Abstarct: In this research, we studied the electronic and magnetic properties of silicon carbide pure and encapsulated with transition mextals. Silicon carbide nanotubes are very interesting due to its interesting features, especially the nanotubes encapsulated with intermediates. It has high electrical and thermal properties and high electrical resistance, and is widely used in nano-electric applications, and has been used for wide bandgap and stability. In this study, using the density functional theory of DFT with the generalized gradient approximation GGA using the computational code of SIESTA, the baxse set is defined as a DZP. Initially, the electrical and magnetic properties and stability of the silicon carbide nanotubes were made of pure armchairs (4,4) (6,6) (14,14) (16,16) (18,18) (20,20) and zigzag (7,0) (9.0) (14.0) (16.0) (18.0) (20.0) were studied. Stability in both groups of nanotubes increases with chirality increase. Subsequently, nanotubes (4.4) and (7.0) encapsulated by Transition mextal atoms have been investigated and the results show that the stability of the nanotubes after encapsulation with mextal atoms increases significantly. The structures density of states shows that pure nanotubes are non-magnetic. If the anti-ferromagnetic intermediate mextals are encapsulated in the nanotube, changes in total magnetic moment will be negligible, but if they are encapsulated in the ferromagnetic phase, changes in total magnetic moment will be significant and the nanotube will be magnetic.
Keywords:
#Code SIESTA #density functional theory #Transition mextals #Silicon carbide nanotubes #Magnetic moment Link
Keeping place: Central Library of Shahrood University
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