Structural, Magnetic, and Electronic Properties of the NiO Monolayer Epitaxially Grown on the (001) Ag Surface: An ab Initio Density Functional Study

摘要: A periodic slab model consisting of five layers Ag covered on both sides by NiO monolayers has been adopted to simulate the properties ultrathin nickel oxide epitaxially grown silver (001). Different ab initio approaches have tested including unrestricted Hartree−Fock and a variety hybrid-exchange density functional Hamiltonians. The hybrid Becke3−Perdew−Wang (containing 20% fraction exchange) selected because its satisfactory performance in describing experimentally known two bulk systems, oxide. All calculations performed with CRYSTAL program. In most stable configuration (O ions directly above atoms, Ni hollow sites), surface is corrugated (0.1 A) small reduction work function metal observed (∼0.1 eV). AFM1 antiferromagnetic structure (alternating rows opposite spin along [11] direction) stable...