TY - JOUR

T1 - Electronic and magnetic properties of semiconducting nanoclusters and large organic molecules

T2 - Features interesting for spintronics

AU - Uspenskii, Yu A.

AU - Kulatov, E. T.

AU - Titov, A. A.

AU - Tikhonov, E. V.

AU - Michelini, F.

AU - Raymond, L.

PY - 2012/10

Y1 - 2012/10

N2 - Spin properties of single-doped and single-electron charged nano-systems having an odd number of electrons are studied. Starting from an expression for quasiparticle energies in the GW approximation, a simple analytical expression for the spin-splitting of an electron spectrum in such system is derived. First-principles calculations by the DFT-GGA, Hartree-Fock, GW- and hybrid functional methods, which were performed for the silicon clusters and metal phthalocyanine molecules of 1 nm diameter, support this analytical consideration. They show that the spin-splitting energy calculated by the DFT-GGA method is about one order lower, than the results obtained with the methods based on the many-electron theory. A large value of spin-splitting in investigated nano-systems, which is typically of several eV, has an origin in strong localization of electrons and weak screening of exchange interaction. A possible use of this effect in spintronic applications is discussed.

AB - Spin properties of single-doped and single-electron charged nano-systems having an odd number of electrons are studied. Starting from an expression for quasiparticle energies in the GW approximation, a simple analytical expression for the spin-splitting of an electron spectrum in such system is derived. First-principles calculations by the DFT-GGA, Hartree-Fock, GW- and hybrid functional methods, which were performed for the silicon clusters and metal phthalocyanine molecules of 1 nm diameter, support this analytical consideration. They show that the spin-splitting energy calculated by the DFT-GGA method is about one order lower, than the results obtained with the methods based on the many-electron theory. A large value of spin-splitting in investigated nano-systems, which is typically of several eV, has an origin in strong localization of electrons and weak screening of exchange interaction. A possible use of this effect in spintronic applications is discussed.

KW - Metal phthalocyanine

KW - Nanocluster

KW - Spintronic

UR - http://www.scopus.com/inward/record.url?scp=84863988887&partnerID=8YFLogxK

U2 - 10.1016/j.jmmm.2012.02.099

DO - 10.1016/j.jmmm.2012.02.099

M3 - Article

AN - SCOPUS:84863988887

VL - 324

SP - 3597

EP - 3600

JO - Journal of Magnetism and Magnetic Materials

JF - Journal of Magnetism and Magnetic Materials

SN - 0304-8853

IS - 21

ER -