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

作者：Wu Fang; Tjornhammar Richard; Kan Er jun; Li Zhen yu^*

来源：Frontiers of Physics in China, 2009, 4(3): 403-407.

DOI：10.1007/s11467-009-0054-2

• first-principles
• half metal
• magnetic anisotropy energy
• TM(Bz)

A systematic density functional theory (DFT) study has been performed to investigate the electronic and magnetic properties of one-dimensional sandwich polymers constructed with benzene (Bz) and the second-row transition metal (TM = Y, Zr, Nb, Mo, and Tc). Within the framework of generalized gradient approximation (GGA), [Tc(Bz)](infinity) is a ferromagnetic half-metal, and [Nb(Bz)](infinity) is a ferromagnetic metal. With the on-site Coulomb interaction for 4d TM atoms being taken into account, [Tc(Bz)](infinity) keeps a robust half-metallic behavior, while [Nb(Bz)](infinity) becomes a spin-selective semiconductor. The stability of the half-metallic [Tc(Bz)](infinity) polymer is discussed based on magnetic anisotropy energy (MAE). Compared with 0.1 meV per metal atom in [Mn(Bz)](infinity), the calculated MAE for [Tc(Bz)](infinity) is 2.3 meV per metal atom. Such a significantly larger MAE suggests that Tc(Bz)](infinity) is practically more promising than its first-row TM equivalent.

• 出版日期2009-9
• 单位南京林业大学; 中国科学技术大学