Theory Department
Max Planck Institute of Microstructure Physics
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Tanveer, M., Ruiz Diaz, P., Pastor, G. M.

Electronic and magnetic properties of spiral spin-density-wave states in transition-metal chains
Physical Review B 94, (9),pp 094403/1-13 (2016)
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 ∆E([(q)\vec]) as a function of the spin-density-wave vector [(q)\vec]. 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 ∆E([(q)\vec]), the local magnetic moments [(μ)\vec]i at atom i, the magnetization-vector density [(m)\vec](vecr), and the local electronic density of states ρiσ (ε). The frozen-magnon dispersion relations are analyzed from a local perspective. Effective exchange interactions Jij between the local magnetic moments [(μ)\vec]i and[(μ)\vec]j are derived by fitting the ab initio ∆E([(q)\vec]) 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.

TH-2016-37