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

doi:10.1007/s11467-009-0054-2

Front. Phys.

2009, Vol. 4

Issue (3) : 403-407 https://doi.org/10.1007/s11467-009-0054-2

RESEARCH ARTICLE

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

Fang WU (吴芳)^1,2, Richard TJORNHAMMAR², Er-jun KAN (阚二军)², Zhen-yu LI (李震宇)²(

)

1. School of Science, Nanjing Forestry University, Nanjing 210037, China; 2. Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China

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Abstract

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)]_∞ is a ferromagnetic half-metal, and [Nb(Bz)]_∞ is a ferromagnetic metal. 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. The stability 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)]_∞ is 2.3 meV per metal atom. Such a significantly larger MAE suggests that Tc(Bz)]_∞ is practically more promising than its first-row TM equivalent.

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

Corresponding Author(s): null,Email:zyli@ustc.edu.cn

Issue Date: 05 September 2009

Cite this article:

Fang WU (吴芳),Er-jun KAN (阚二军),Zhen-yu LI (李震宇), et al. A first-principles study on the electronic structure of one-dimensional [TM(Bz)]_∞ polymer (TM= Y, Zr, Nb, Mo, and Tc)[J]. Front. Phys. , 2009, 4(3): 403-407.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-009-0054-2
https://academic.hep.com.cn/fop/EN/Y2009/V4/I3/403

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