期刊
PHYSICAL REVIEW B
卷 79, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.144418
关键词
antiferromagnetic materials; density functional theory; electronic structure; exchange interactions (electron); Green's function methods; magnetic moments; magnetic structure; manganese; nanostructured materials; spin Hamiltonians; total energy; weak ferromagnetism
资金
- DFG (Germany) [SFB 668-A3]
- INTAS Young Scientist Fellowship Program [04-83-3230]
- Russian Foundation for Basic Research [RFFI 07-02-00041, RFFI 06-02-81017]
- President of Russian Federation [MK-1041.2007.2]
- Intel Scholarship Grant [2.1.1/779]
We investigate the electronic and magnetic structures of Mn chains supported on a CuN surface, using first-principles LSDA and LDA+U methods. The isotropic exchange integrals and anisotropic Dzyaloshinskii-Moriya interactions between Mn atoms are calculated using the Green's function technique and total energies difference method. It is shown that lattice relaxation and on-site Coulomb interaction are important for an accurate description of the magnetic properties of the investigated nanosystems. Based on a classical spin Hamiltonian we conclude that the Mn antiferromagnetic nanochains on the CuN surface demonstrate weak ferromagnetism. The net magnetic moment and direction of the spin canting are estimated in the framework of a classical spin Hamiltonian. We show that some aspects of the experimental spectrum can be explained using a quantum spin Hamiltonian, with parameters defined from first-principles calculations and extracted from recent STM experiments.
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