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First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer (2004)

Yao, K. L. ; Zhu, L. ; Liu, Z. L.

Springer

The European physical journal 39 (2004), S. 283-286

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ISSN: 1434-6036

Source: Springer Online Journal Archives 1860-2000

Topics: Physics

Notes: Abstract. Density-functional theory (DFT) with generalized gradient approximation (GGA) is applied to study the electronic structure and the magnetic properties of ferromagnet [Cu( $\mu $ -C4H2O4)(NH3)2] n (H2O) m . The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a stable half-metal-ferromagnetic ground state, and that there exists a dominant ferromagnetic interaction arising from the alkoxo-bridged dimeric part of the compound. The spin magnetic moment 1.0 $\mu_{B}$ per molecule mainly comes from the Cu ion with little contribution from O, N, C anion.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1140/epjb/e2004-00192-y

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