Abstract
The electronic and magnetic properties of one-dimensional (1D) 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 as a function of the spin-density-wave vector . The dependence on the local environment of the atoms is analyzed by varying systematically the lattice parameter 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 , the local magnetic moments at atom , the magnetization-vector density , and the local electronic density of states . The frozen-magnon dispersion relations are analyzed from a local perspective. Effective exchange interactions between the local magnetic moments and are derived by fitting the ab initio to a classical 1D Heisenberg model. The dominant competing interactions at the origin of the NC magnetic order are identified. The interplay between the various is revealed as a function of in the framework of the corresponding magnetic phase diagrams.
6 More- Received 23 March 2016
- Revised 8 July 2016
DOI:https://doi.org/10.1103/PhysRevB.94.094403
©2016 American Physical Society