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A first-principles study on the electronic structure ofone-dimensional [TM(Bz)]∞ polymer(TM= Y, Zr, Nb, Mo, and Tc)
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Theoretical Biological Physics. KTH, School of Biotechnology (BIO), Centres, KTH-USTC Joint Center for Bio- and Nano-Materials.
2009 (English)In: Frontiers of Physics in China, ISSN 1673-3487, Vol. 4, no 3, 403-407 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Springer, 2009. Vol. 4, no 3, 403-407 p.
Keyword [en]
first-principles, half metal, magnetic anisotropy energy, TM(Bz)
National Category
Physical Sciences
Research subject
SRA - E-Science (SeRC)
URN: urn:nbn:se:kth:diva-87091DOI: 10.1007/s11467-009-0054-2ISI: 000280414100018OAI: diva2:501384
Swedish e‐Science Research Center
QC 20120216Available from: 2012-02-14 Created: 2012-02-14 Last updated: 2012-02-16Bibliographically approved

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Tjörnhammar, Richard
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Theoretical Biological PhysicsKTH-USTC Joint Center for Bio- and Nano-Materials
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