A first-principles study on the electronic structure ofone-dimensional [TM(Bz)]∞ polymer(TM= Y, Zr, Nb, Mo, and Tc)

• A systematic density functional theory (DFT) study has been performed to investigate the electronicand magnetic properties of one-dimensional sandwich polymers constructed with benzene (Bz) and thesecond-row transition metal (TM = Y, Zr, Nb, Mo, and Tc). Within the framework of generalized gra-dient approximation (GGA), [Tc(Bz)]∞ is a ferromagnetic half-metal, and [Nb(Bz)]∞ is a ferromagneticmetal. With the on-site Coulomb interaction for 4d TM atoms being taken into account, [Tc(Bz)]∞keeps a robust half-metallic behavior, while [Nb(Bz)]∞ becomes a spin-selective semiconductor. Thestability of the half-metallic [Tc(Bz)]∞ polymer is discussed based on magnetic anisotropy energy(MAE). Compared with 0.1 meV per metal atom in [Mn(Bz)]∞ , the calculated MAE for [Tc(Bz)]∞ is2.3 meV per metal atom. Such a significantly larger MAE suggests that Tc(Bz)]∞ is practically morepromising than its first-row TM equivalent.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

first-principles

half metal

magnetic anisotropy energy

TM(Bz)

SRA - E-vetenskap (SeRC)

SRA - E-Science (SeRC)

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