Electronic and magnetic behaviour of 2D metal structures of Y on Li(1 1 0) surface.

Graphical abstract Highlights • The magnetic moment of two-dimensional geometric structures of hexagon Y metal is expected to be 6.66 µB. • The core band and valence band are equally important for the magnetic spin state. • Larger spin orbit splitting results in larger spin shifts. Abstract We investigated the bond relaxation and electronic and magnetic behaviour of yttrium (Y) atoms adsorbed on lithium (Li)(1 1 0) surface by using a combination of bond-order-length-strength (BOLS) correlation and density-functional theory (DFT). We found that adsorption of Y atoms on Li(1 1 0) surfaces forms two-dimensional (2D) geometric structures of hexagon, nonagon, solid hexagon, quadrangle and triangle. Their magnetic moments are 6.66 µB, 5.54 µB, 2.81 µB, 0.28 µB and 1.04 µB, respectively. In addition, this work could pave the way for design of new 2D metals and understanding of their electronic and magnetic properties. [ABSTRACT FROM AUTHOR]