TY - JOUR
T1 - Phase transitions in a mercury monolayer
AU - Jansen, H. J.F.
AU - Freeman, Arthur J
AU - Weinert, M.
AU - Wimmer, E.
PY - 1983/1/1
Y1 - 1983/1/1
N2 - The physical properties of low-dimensional systems are sometimes vastly different from the properties of their bulk counterparts. Recently, Miedema and Dorleijn made the very interesting prediction, based on semiempirical theory, that there might exist a wide range of substrates on which a monolayer of Hg will be nonmetallic. In a fully ab initio study, we have calculated the total energy of free monolayers of Hg as a function of the lattice constant using local-density theory and the full-potential linearized augmented-plane-wave method. There are at least three different phases which are found to play an important role. Near the energy minimum, the variation of the total energy is small over a wide range of values of the lattice parameter, which includes regions of metallic and insulating behavior. Hence our results predict that the interaction with the substrate will determine whether a Hg monolayer is metallic or not.
AB - The physical properties of low-dimensional systems are sometimes vastly different from the properties of their bulk counterparts. Recently, Miedema and Dorleijn made the very interesting prediction, based on semiempirical theory, that there might exist a wide range of substrates on which a monolayer of Hg will be nonmetallic. In a fully ab initio study, we have calculated the total energy of free monolayers of Hg as a function of the lattice constant using local-density theory and the full-potential linearized augmented-plane-wave method. There are at least three different phases which are found to play an important role. Near the energy minimum, the variation of the total energy is small over a wide range of values of the lattice parameter, which includes regions of metallic and insulating behavior. Hence our results predict that the interaction with the substrate will determine whether a Hg monolayer is metallic or not.
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U2 - 10.1103/PhysRevB.28.593
DO - 10.1103/PhysRevB.28.593
M3 - Article
AN - SCOPUS:4243506624
VL - 28
SP - 593
EP - 597
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 2
ER -