Influence of strain on the hexagonal motifs of the Ir(100) surface reconstructions: A first-principles study
(Color online) Schematic drawings of the Ir(100)- -hex surface for the top view (top) and the side view (bottom). The top layer indicates the reconstructed hexagonal structure. The substrate exhibits a truncated Ir(100) bulk surface. The rectangle and square show the Ir(100)- -hex surface unit cell and the truncated Ir(100) surface unit cell, respectively.
(Color online) Models of possible corrugated hexagonal structures with top and side views for (a) , (b) , (c) , and (d) supercells.
(Color online) Calculated SE vs surface strain for the , , , , and structures. (a) and (b) represent stress along long side direction (circle) and along short side direction (squares), respectively.
(a) Closest-packed structure with a hexagonal coordination of each atom, showing six atoms at the corners of a hexagon and one atom at the center of each hexagon. (b) Six equilateral triangles can be obtained from an ideal regular hexagon, where each triangle with vertex angle and other two angles of and involved has three 60° internal angles.
(Color online) Calculated averaged SD vs surface strain for the , , , and phase structures. Top and bottom panels represent stress, respectively, along long side direction (circle) and along short side direction (squares). The lines are guides to the eye.
Calculated SE, surface stress along the long side direction and short side directions , and surface layer spacing between the first and the second layer for different structures. The unit of surface energy and surface stress is, respectively, in eV/( area) and .
Calculated lattice constant for the long side and short side directions with zero strain for a nine-layer slab and a free layer slab, where (Å) and (Å) are the length of the long side direction and of the short side direction, respectively. is calculated by Eq. (3) .
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