Electronic and magnetic properties of spiral spin-density-wave states in transition-metal chains

M. Tanveer, P. Ruiz-Díaz, and G. M. Pastor
Phys. Rev. B 94, 094403 – Published 6 September 2016
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Abstract

The electronic and magnetic properties of one-dimensional (1D) 3d transition-metal nanowires are investigated in the framework of density functional theory. The relative stability of collinear and noncollinear (NC) ground-state magnetic orders in V, Mn, and Fe monoatomic chains is quantified by computing the frozen-magnon dispersion relation ΔE(q) as a function of the spin-density-wave vector q. The dependence on the local environment of the atoms is analyzed by varying systematically the lattice parameter a of the chains. Electron correlation effects are explored by comparing local spin-density and generalized-gradient approximations to the exchange and correlation functional. Results are given for ΔE(q), the local magnetic moments μi at atom i, the magnetization-vector density m(r), and the local electronic density of states ρiσ(ɛ). The frozen-magnon dispersion relations are analyzed from a local perspective. Effective exchange interactions Jij between the local magnetic moments μi and μj are derived by fitting the ab initio ΔE(q) to a classical 1D Heisenberg model. The dominant competing interactions Jij at the origin of the NC magnetic order are identified. The interplay between the various Jij is revealed as a function of a in the framework of the corresponding magnetic phase diagrams.

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  • Received 23 March 2016
  • Revised 8 July 2016

DOI:https://doi.org/10.1103/PhysRevB.94.094403

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

M. Tanveer

  • Institut für Theoretische Physik, Universität Kassel, Heinrich Plett Straße 40, 34132 Kassel, Germany

P. Ruiz-Díaz

  • Max-Planck Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany

G. M. Pastor

  • Institut für Theoretische Physik, Universität Kassel, Heinrich Plett Straße 40, 34132 Kassel, Germany

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Issue

Vol. 94, Iss. 9 — 1 September 2016

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