First-principles Calculations of Engineered Surface Spin Structures

Abstract

The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory. By determining the precise local structure around the surface impurities, we find the Mn atoms can form molecular structures with the binding surface, behaving like surface molecular magnets. The spin structures are confirmed to be antiferromagnetic, and the exchange couplings are calculated within 8% of the experimental values simply by collinear-spin GGA+U calculations. We can also explain why the exchange couplings significantly change with different impurity binding sites from the determined local structure. The bond polarity is studied by calculating the atomic charges with and without the Mn adatoms.

References in corpus (3)

• The role of magnetic anisotropy in the Kondo effect
• Weak ferromagnetism in Mn nanochains on the CuN surface
• Magnetic anisotropy of single 3d spins on CuN surface

Cited by in corpus (9)

• Control of single-spin magnetic anisotropy by exchange coupling
• Spin decoherence of magnetic atoms on surfaces
• Probing Magnetic Excitations and Correlations in Single and Coupled Spin Systems with Scanning Tunneling Spectroscopy
• Harnessing the Quantum Behavior of Spins on Surfaces
• Quantum phase transitions driven by rhombic-type single-ion anisotropy in the S=1 Haldane chain
• Electronic properties of transition metal atoms on Cu${}_2$N/Cu(100)
• Structural and magnetic properties of FeMn${}_x$ ($x=$1...6) chains supported on Cu${}_2$N / Cu (100)
• Extremely long-lived magnetic excitations in supported Fe chains
• Electronic structure of atomic manganese chains supported on Cu${}_2$N / Cu (100)