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A first-principles ...
A first-principles study on the electronic structure ofone-dimensional [TM(Bz)]∞ polymer(TM= Y, Zr, Nb, Mo, and Tc)
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- Tjörnhammar, Richard, 1982- (författare)
- KTH,Teoretisk biologisk fysik,KTH-USTC Joint Center for Bio- and Nano-Materials
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(creator_code:org_t)
- 2009-05-30
- 2009
- Engelska.
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Ingår i: Frontiers of Physics in China. - : Springer. - 1673-3487 .- 1673-3606. ; 4:3, s. 403-407
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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