Origin of the ~150 K Anomaly in LaOFeAs; Competing Antiferromagnetic Superexchange Interactions, Frustration, and Structural Phase Transition

From first principles calculations we find that the nearest and next nearest neighbor superexchange interactions between Fe ions in LaOFeAs are large, antiferromagnetic (AF), and give rise to a frustrated magnetic ground state which consists of two interpenerating AF square sublattices with M(Fe)=0.48$\mu_B$. The system lowers its energy further by removing the frustration via a structural distortion. These results successfully explain the magnetic and structural phase transitions in LaOFeAs recently observed by neutron scattering. The presence of competing strong antiferromagnetic exchange interactions and the frustrated ground state suggest that magnetism and superconductivity in doped LaOFeAs may be strongly coupled, much like in the high-T$_c$ cuprates.Comment: 4.2 pages, 5 figures, see http://www.ncnr.nist.gov/staff/taner/laofeas for more informatio

The Unprecedented Giant Coupling of Fe-spin State and the As-As Hybridization in Iron-Pnictide

From first principles calculations we unravel surprisingly strong interactions between arsenic ions in iron-pnictides, the strength of which is controlled by the Fe-spin state. Reducing the Fe-magnetic moment, weakens the Fe-As bonding, and in turn, increases As-As interactions, causing giant reduction in the c-axis. For CaFe$_2$As$_2$ system, this reduction is as large as 1.4 \AA. Since the large c-reduction has been recently observed only under high-pressure\cite{cTphase}, our results suggest that the iron magnetic moment should be present in Fe-pnictides at all times at ambient pressure. Finally, the conventional electron-phonon coupling in the collapsed phase of CaFe$_2$As$_2$ gives a maximum $T_c$ of 0.6 K and can not explain the $\sim12$ K superconductivity observed in some experiments. Implications of these findings on the mechanism of superconductivity in iron-pnictides are discussed.Comment: Published version with updated references. It has new results such as conventional e-ph coupling in the collapsed phase of CaFe2As2 gives a maximum Tc of 0.6 K and cannot explain the ~12 K superconductivity observed in some experiments. Implications of these findings on the mechanism of superconductivity in iron pnictides are discusse

Titanium-decorated carbon nanotubes: a potential high-capacity hydrogen storage medium

We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H$_2$ adsorption is dissociative with no energy barrier while other three adsorptions are molecular with significantly elongated H-H bonds. At high Ti coverage we show that a SWNT can strongly adsorb up to 8-wt% hydrogen. The system is quite stable and exhibits associative desorption upon heating, a requirement for reversible storage. These results advance our fundamental understanding of dissociative adsorption of hydrogen in nanostructures and suggest new routes to better storage and catalyst materials.Comment: 4.2 pages, 3 figures, submitted PRL on Nov. 2004, accepted in March 200

Charge and Spin Ordering in the Mixed Valence Compound LuFe2O4

Landau theory and symmetry considerations lead us to propose an explanation for several seemingly paradoxical behaviors of charge ordering (CO) and spin ordering (SO) in the mixed valence compound LuFe2O4. Both SO and CO are highly frustrated. We analyze a lattice gas model of CO within mean field theory and determine the magnitude of several of the phenomenological interactions. We show that the assumption of a continuous phase transition at which CO or SO develops implies that both CO and SO are incommensurate. To explain how ferroelectric fluctuations in the charge disordered phase can be consistent with an antiferroelectric ordered phase, we invoke an electron-phonon interaction in which a low energy (20meV) zone-center transverse phonon plays a key role. The energies of all the zone-center phonons are calculated from first principles. We give a Landau analysis which explains SO and we discuss a model of interactions which stabilizes the SO state, if it is assumed commensurate. However, we suggest a high resolution experimental determination to see whether this phase is really commensurate, as believed up to now. The applicability of representation analysis is discussed. A tentative explanation for the sensitivity of the CO state to an applied magnetic field in field-cooled experiments is given.Comment: 36 pages, 17 figure

Spin Dynamics of Trimers on a Distorted Kagom\'e Lattice

We treat the ground state, elementary excitations, and neutron scattering cross section for a system of trimers consisting of three tightly bound spins 1/2 on a distorted Kagom\'e lattice, subject to isotropic nearest neighbor (usually antiferromagnetic) Heisenberg interactions. The interactions between trimers are assumed to be weak compared to the intra trimer interactions. We compare the spin-wave excitation spectrum of trimers with that obtained from standard spin-wave theory and attribute the differences at low energy to the fact that the trimer formulation includes exactly the effects of intra-trimer zero point motion. Application to existing systems is briefly discussed.Comment: 20 pages, 10 figure

Magnetic Structure and Spin Waves in the Kagom\'{e} Jarosite compound KFe3(SO4)2(OH)6{\bf KFe_3(SO_4)_2(OH)_6}

We present a detailed study of the magnetic structure and spin waves in the Fe jarosite compound ${\rm KFe_3(SO_4)_2(OH)_6}$ for the most general Hamiltonian involving one- and two-spin interactions which are allowed by symmetry. We compare the calculated spin-wave spectrum with the recent neutron scattering data of Matan {\it et al.} for various model Hamiltonians which include, in addition to isotropic Heisenberg exchange interactions between nearest ($J_1$) and next-nearest ($J_2$) neighbors, single ion anisotropy and Dzyaloshinskii-Moriya (DM) interactions. We concluded that DM interactions are the dominant anisotropic interaction, which not only fits all the splittings in the spin-wave spectrum but also reproduces the small canting of the spins out of the Kagom\'e plane. A brief discussion of how representation theory restricts the allowed magnetic structure is also given.Comment: 23 pages, 17 figures, submitted to Phys. Rev. B (March 2006

Variable and reversible quantum structures on a single carbon nanotube

The band gap of a semiconducting single wall carbon nanotube decreases and eventually vanishes leading to metalization as a result of increasing radial deformation. This sets in a band offset between the undeformed and deformed regions of a single nanotube. Based on the superlattice calculations, we show that these features can be exploited to realize various quantum well structures on a single nanotube with variable and reversible electronic properties. These quantum structures and nanodevices incorporate mechanics and electronics.Comment: 7 pages, 4 figures, To be appear in PR

Effect of Adiabatic Phonons on Striped and Homogeneous Ground States

The effects of adiabatic phonons on a spin-fermion model for high T_c cuprates are studied using numerical simulations. In the absence of electron-phonon interactions (EPI), stripes in the ground state are observed for certain dopings while homogeneous states are stabilized in other regions of parameter space. Different modes of adiabatic phonons are added to the Hamiltonian:breathing, shear and half-breathing modes. Diagonal and off-diagonal electron-phonon couplings are considered. It is observed that strong diagonal EPI generate stripes in previously homogeneous states, while in striped ground states an increase in the diagonal couplings tends to stabilize the stripes, inducing a gap in the density of states (DOS) and rendering the ground state insulating. The off-diagonal terms, on the other hand, destabilize the stripes creating inhomogeneous ground states with a pseudogap at the chemical potential in the DOS. The breathing mode stabilizes static diagonal stripes; while the half-breathing (shear) modes stabilize dynamical (localized) vertical and horizontal stripes. The EPI induces decoherence of the quasi-particle peaks in the spectral functions.Comment: latex, 9 pages,13 figure