Organometallic Benzene-Vanadium Wire: One-Dimensional Half-Metallic Ferromagnet

Abstract

Using density functional theory we have performed theoretical investigations of the electronic properties of a free-standing one-dimensional organometallic vanadium-benzene wire. This system represents the limiting case of multi-decker V_n(C6H6)_{n+1} clusters which can be synthesized. We predict that the ground state of the wire is a 100% spin-polarized ferromagnet (half-metal). Its density of states is metallic at the Fermi energy for the minority electrons and shows a semiconductor gap for the majority electrons. We found that the half-metallic behavior is conserved up to 12%, longitudinal elongation of the wire. However, under further stretching, the system exhibits a transition to a high-spin ferromagnetic state that is accompanied by an abrupt jump of the magnetic moment and a gain of exchange energy.

4 pages, 5 color figures, submitted to Physical Review Letters

References in corpus (1)

• One-Dimensional Transition Metal-Benzene Sandwich Polymers: Possible Ideal Conductors for Spin Transport

Cited by in corpus (16)

• Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
• Maximally localized Wannier function within linear combination of pseudo-atomic orbital method: Implementation and applications to transition-metal-benzene complex
• Exact many-electron ground states on the diamond Hubbard chain
• Interplay of structure and spin-orbit strength in magnetism of metal-benzene sandwiches: from single molecules to infinite wires
• Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms
• Theoretical analysis of magnetic coupling in sandwich clusters V_n(C_6H_6)_{n+1}
• The Origin of Half-Metallicity in Conjugated Electron System -- a Study on Transition Metal Doped Graphyne
• Electronic structure and magnetic properties of metallocene multiple-decker sandwich nanowires
• One-Dimensional Organometallic V-Anthracene Wire and Its B-N Analogue: Efficient Half-Metallic Spin Filters
• Quantum Monte Carlo study of one-dimensional transition metal organometallic cluster systems and their suitability as spin filters
• Manipulating magnetism and conductance of an adatom-molecule junction on metal surfaces: ab initio study
• Giant anisotropic magnetoresistance through a tilted molecular $\pi$-orbital
• Organometallic-like localization of 4d-derived spins in an inorganic conducting niobium suboxide
• Strong Spin-Filtering and Spin-Valve Effects in a Molecular V-C60-V Contact
• Effects of valence, geometry and electronic correlations on transport in transition metal benzene sandwich molecules
• Molecular Anisotropic Magnetoresistance