Order parameters in the Verwey phase transition

The Verwey phase transition in magnetite is analyzed on the basis of the Landau theory. The free energy functional is expanded in a series of components belonging to the primary and secondary order parameters. A low-temperature phase with the monoclinic P2/c symmetry is a result of condensation of two order parameters X_3 and \Delta_5 . The temperature dependence of the shear elastic constant C_44 is derived and the mechanism of its softening is discussed.Comment: 4 pages, 1 figur

Mechanism of the Verwey transition in magnetite

By combining {\it ab initio} results for the electronic structure and phonon spectrum with the group theory, we establish the origin of the Verwey transition in Fe$_3$O$_4$. Two primary order parameters with $X_3$ and $\Delta_5$ symmetries are identified. They induce the phase transformation from the high-temperature cubic to the low-temperature monoclinic structure. The on-site Coulomb interaction $U$ between 3d electrons at Fe ions plays a crucial role in this transition -- it amplifies the coupling of phonons to conduction electrons and thus opens a gap at the Fermi energy. {\it Published in Phys. Rev. Lett. {\bf 97}, 156402 (2006).}Comment: 5 pages, 3 figure

Comparative study of the electronic structures of Fe3O4 and Fe2SiO4

The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$, both spinels are half-metals, with the minority $t_{2g}$ states at the Fermi level. Magnetite remains a metal in a cubic phase even at large values of $U$. The metal-insulator transition is induced by the $X_3$ phonon, which lowers the total energy and stabilizes the charge-orbital ordering. Fe$_2$SiO$_4$ transforms to a Mott insulating state for $U>2$ eV with a gap $\Delta_g\sim U$. The antiferromagnetic interactions induce the tetragonal distortion, which releases the geometrical frustration and stabilizes the long-range order. The differences of electronic structures in the high-symmetry cubic phases and the distorted low-symmetry phases of both spinels are discussed.Comment: 6 pages, 6 figure

Vibrational properties of alpha- and sigma-phase Fe-Cr alloy

Experimental investigation as well as theoretical calculations, of the Fe-partial phonon density-of-states (DOS) for nominally Fe_52.5Cr_47.5 alloy having (a) alpha- and (b) sigma-phase structure were carried out. The former at sector 3-ID of the Advanced Photon Source, using the method of nuclear resonant inelastic X-ray scattering, and the latter with the direct method [K. Parlinski et al., Phys. Rev. Lett. {78, 4063 (1997)]. The characteristic features of phonon DOS, which differentiate one phase from the other, were revealed and successfully reproduced by the theory. Various data pertinent to the dynamics such as Lamb-Mossbauer factor, f, kinetic energy per atom, E_k, and the mean force constant, D, were directly derived from the experiment and the theoretical calculations, while vibrational specific heat at constant volume, C_V, and vibrational entropy, S were calculated using the Fe-partial DOS. Using the values of f and C_V, we determined values for Debye temperatures, T_D. An excellent agreement for some quantities derived from experiment and first-principles theory, like C_V and quite good one for others like D and S was obtained.Comment: 4 pages, 3 figure

Ab initio and nuclear inelastic scattering studies of Fe3_3Si/GaAs heterostructures

The structure and dynamical properties of the Fe$_3$Si/GaAs(001) interface are investigated by density functional theory and nuclear inelastic scattering measurements. The stability of four different atomic configurations of the Fe$_3$Si/GaAs multilayers is analyzed by calculating the formation energies and phonon dispersion curves. The differences in charge density, magnetization, and electronic density of states between the configurations are examined. Our calculations unveil that magnetic moments of the Fe atoms tend to align in a plane parallel to the interface, along the [110] direction of the Fe$_3$Si crystallographic unit cell. In some configurations, the spin polarization of interface layers is larger than that of bulk Fe$_3$Si. The effect of the interface on element-specific and layer-resolved phonon density of states is discussed. The Fe-partial phonon density of states measured for the Fe$_3$Si layer thickness of three monolayers is compared with theoretical results obtained for each interface atomic configuration. The best agreement is found for one of the configurations with a mixed Fe-Si interface layer, which reproduces the anomalous enhancement of the phonon density of states below 10 meVComment: 14 pages, 9 figures, 4 table

Origin of the Verwey transition in magnetite: Group theory, electronic structure, and lattice dynamics study

The Verwey phase transition in magnetite has been analyzed using the group theory methods. It is found that two order parameters with the symmetries $X_3$ and $\Delta_5$ induce the structural transformation from the high-temperature cubic to the low-temperature monoclinic phase. The coupling between the order parameters is described by the Landau free energy functional. The electronic and crystal structure for the cubic and monoclinic phases were optimized using the {\it ab initio} density functional method. The electronic structure calculations were performed within the generalized gradient approximation including the on-site interactions between 3d electrons at iron ions -- the Coulomb element $U$ and Hund's exchange $J$. Only when these local interactions are taken into account, the phonon dispersion curves, obtained by the direct method for the cubic phase, reproduce the experimental data. It is shown that the interplay of local electron interations and the coupling to the lattice drives the phonon order parameters and is responsible for the opening of the gap at the Fermi energy. Thus, it is found that the metal-insulator transition in magnetite is promoted by local electron interactions, which significantly amplify the electron-phonon interaction and stabilize weak charge order coexisting with orbital order of the occupied $t_{2g}$ states at Fe ions. This provides a scenario to understand the fundamental problem of the origin of the Verwey transition in magnetite.Comment: 17 pages, 5 figures, 8 tables. Accepted version to be published in Phys. Rev.

Spin-Phonon Coupling in Iron Pnictide Superconductors

The magnetic moment in the parent phase of the iron-pnictide superconductors varies with composition even when the nominal charge of iron is unchanged. We propose the spin-lattice coupling due to the magneto-volume effect as the primary origin of this effect, and formulate a Landau theory to describe the dependence of the moment to the Fe-As layer separation. We then compare the superconductive critical temperature of doped iron pnictides to the local moment predicted by the theory, and suggest that the spin-phonon coupling may play a role in the superconductivity of this compound

Nb3AlNb_{3}Al prototype conductor for the transmission line magnet

The Very Large Hadron Collider (VLHC), under consideration for construction at Fermilab in the next 1-2 decades, is a 100 TeV cm pp collider. A major cost driver is the magnet. R&D is underway on several possible magnet designs. A low-field (2T) superferric magnet, sometimes called a transmission line magnet, may be the most cost- effective route to the VLHC. Although NbTi is now the cheapest superconductor measured in cost/kA-meter, Nb/sub 3/Al has the potential advantage that it remains superconducting at higher temperature. It may be particularly suited to the single "turn" and long straight lengths of the transmission line design. The combination of the simple magnet design and the higher strain tolerance than e.g. Nb/sub 3/Sn allows a simple process of cable fabrication, reaction, and magnet assembly. This higher strain tolerance is an advantage for splicing in the field. Sumitomo Electric Industries is producing an Nb/sub 3/Al conductor for the Fermilab low-field magnet program. (9 refs)