Open AccessStructural, electronic and magnetic properties of Fe, Co, Ni monatomic nanochains encapsulated in armchair LiF nanotubes
Author(s) -
Borhan Arghavani Nia,
Rostam Moradian,
Masoud Shahrokhi
Publication year - 2017
Publication title -
materials science poland
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 32
eISSN - 2083-1331
pISSN - 2083-134X
DOI - 10.1515/msp-2017-0045
Subject(s) - magnetism , magnetic moment , monatomic ion , spintronics , materials science , density functional theory , condensed matter physics , spin polarization , ferromagnetism , atom (system on chip) , fermi level , hubbard model , physics , computational chemistry , chemistry , quantum mechanics , computer science , embedded system , electron , superconductivity
Structural, electronic and magnetic properties of transition metal TM (TM = Fe, Co and Ni) atomic chains wrapped in single walled LiF armchair nanotubes have been investigated by the first-principles calculations in the framework of the density functional theory. The generalized gradient approximation (GGA) with Hubbard repulsion potential and without Hubbard repulsion was employed to describe the exchange-correlation potential. It is found that all these TM chains @LiFNTs systems have negative formation energy so they are stable and exothermic. Total density of states and partial densities of states analyses show that the spin polarization and the magnetic moment of TM chains @LiFNTs(n,n) systems come mostly from the TM atom chains. All these nanocomposites are ferromagnetic (FM) and spin splitting between spin up and down is observed. The high magnetic moment and spin polarization of the TM chains @LiFNT(n,n) systems show that they can be used as magnetic nanostructures possessing potential current and future applications in permanent magnetism, magnetic recording, and spintronics