First-principles study of Mn₃ adsorbed on Au(111) and Cu(111) surfaces

Abstract

Adsorption energy difference of Mn trimer on Au(111) and Cu(111) surfaces as a function of the magnetic state configuration. Where, the lowest energy state is the AFΔ one.

Phase Coexistence of Mn Trimer Clusters and Antiferromagnetic Mn Islands on Ir(111)

“…The magnetic ground state of both an equilateral triangular trimer and a periodic hexagonal layer with nearest-neighbor antiferromagnetic exchange interaction is the Néel state with 120° between all neighboring spins,,, . However, if other interactions come into play also a collinear antiferromagnetic state is possible, as was predicted for Mn trimers in equilateral triangular geometry on Au(111) and Cu(111) by first-principles, or found experimentally for a Mn monolayer on Re(0001) …”

“…In this respect, in particular, magnetic atoms have been the focus of attention, and the magnetic properties of clusters on surfaces have been studied as a function of size and geometry both experimentally and theoretically. Due to their high symmetry, in particular trimers on hexagonal surfaces have been investigated,,, . Of special interest are trimers with antiferromagnetic coupling because the triangular structure gives rise to geometric frustration.…”

“…Due to their high symmetry, in particular trimers on hexagonal surfaces have been investigated, 11 , 12 , 13 . 14 Of special interest are trimers with antiferromagnetic coupling because the triangular structure gives rise to geometric frustration. The magnetic ground state of both an equilateral triangular trimer and a periodic hexagonal layer with nearest-neighbor antiferromagnetic exchange interaction is the Néel state with 120° between all neighboring spins, 15 , 16 , 17 .…”

Growth mechanism study and band structure modulation of a manganese doped two-dimensional BlueP-Au network

“…Then Mn atoms were introduced into specic sites of the superstructure for structural optimization. [29][30][31] The DFT + U method was employed, and we set U = 4.2 eV, J = 1.0 eV. 25,32,33 We sample the Brillouin zone using 2 × 2 × 1 Monkhorst-Pack k points, and the DFT-D3 method was employed during geometric relaxation.…”