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

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

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

The extended analog computer and functions computable in a digital sense

In this paper we compare the computational power of the Extended Analog Computer (EAC) with partial recursive functions. We first give a survey of some part of computational theory in discrete and in real space. In the last section we show that the EAC can generate any partial recursive function defined over N. Moreover we conclude that the classical halting problem for partial recursive functions is an equivalent of testing by EAC if sets are empty or not

The Extended Analog Computer and Turing machine

In this paper we compare computational power of two models of analog and classicalcomputers. As a model of analog computer we use the model proposed by Rubel in 1993 called theExtended Analog Computer (EAC) while as a model of classical computer, the Turing machines.Showing that the Extended Analog Computer can robustly generate result of any Turing machinewe use the method of simulation proposed by D.S. Graça, M.L. Campagnolo and J. Buescu [1] in2005

Three simulations of Turing machines with the use of real recursive functions

Three simulation algorithms of Turing machines by means of real recursive functions are proposed. Moore's shifting mapping GS is used to this end. The relationship between a simulation dimension and classes of rj -hierarchy is established

The von Neumann inequality for 3×33\times3 matrices in the unit Euclidean ball

It is shown that the constant $c_{d,3}$ in von Neumann's inequality for d-tuples of commutative and row contractive $3\times3$ matrices, as proved by Hartz, Richter, and Shalit in [2], is independent of the size of the d-tuple. A numerical estimation of the constant is provided.Comment: The article was accepted in the Israel Journal of Mathematic

First principles study of topological phase in chains of 3d3d transition metals

Recent experiments have shown the signatures of Majorana bound states at the ends of magnetic chains deposited on a superconducting substrate. Here, we employ first principles calculations to directly investigate the topological properties of $3d$ transition metal nanochains (i.e., Mn, Cr, Fe and Co). In contrast to the previous studies [Nadj-Perge et al. Science 346, 602 (2014) and Ruby et al. Nano Lett. 17, 4473 (2017)], we found the exact tight binding models in the Wannier orbital basis for the isolated chains as well as for the surface--deposited wires. Based on these models, we calculate topological invariant of $\mathbb{Z}_2$ phase for all systems. Our results for the isolated chains demonstrate the existence of the topological phase only in the Mn and Co systems. We considered also a non-collinear magnetic order as a source of the non--trivial topological phase and found that this type of magnetic order is not a stable ground state in the Fe and Co isolated chains. Further studies showed that a coupling between the chain and substrate leads to strong modification of the band structure. Moreover, the analysis of the topological invariant indicates a possibility of emergence of the topological phase in all studied nanochains deposited on the Pb surface. Therefore, our results demonstrate an important role of the coupling between deposited atoms and a substrate for topological properties of nanosystems.Comment: 11 pages, 7 figure