Journal ArticleDOI
Self-consistent Green's-function method for random overlayers
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TLDR
A tight-binding version of the linear-muffin-tin-orbital method is used to describe the electronic structure of random overlayers on a perfect substrate in a self-consistent manner within the local-density approximation.Abstract:
A tight-binding version of the linear-muffin-tin-orbital method is used to describe the electronic structure of random overlayers on a perfect substrate in a self-consistent manner within the local-density approximation. The true semi-infinite nature of the system is incorporated via the surface-Green's-function approach. A generalization of the coherent-potential-approximation method to treat inhomogeneous alloys is used to study the effect of disorder. The formalism is applied to evaluate the layer-projected densities of states and work functions of random Ag-Pd overlayers on a fcc Ag(001) substrate.read more
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Journal ArticleDOI
Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition
Ivan Rungger,Stefano Sanvito +1 more
TL;DR: A detailed error analysis of the scheme finds that the highest accuracy is found if no inversion of the usually ill conditioned hopping matrix is involved, and the size of the Hamiltonian matrix is reduced, making the computation considerably faster for large systems.
Journal ArticleDOI
Surface energies and work functions of the transition metal carbides
Håkan Wilhelm Hugosson,Olle Eriksson,Ulf Jansson,Andrei V. Ruban,Petros Souvatzis,Igor A. Abrikosov +5 more
TL;DR: In this paper, the authors performed an ab initio study of the surface energies, surface electronic structures and work functions for the (1 0 0) surface of the, existent and hypothetical, cubic 3d (Sc-Cu), 4d (Zr-Ag) and 5d (La-Au) transition metal carbides.
Journal ArticleDOI
Surface alloying of a Co film on the Cu(001) surface
TL;DR: In this paper, the surface alloying during the growth of ultrathin Co film on Cu(001) surface was studied by employing Xe as a probing atom, and Xe 5p spectra were taken as a function of Xe dosage.
Journal ArticleDOI
Theory of surface segregation in metallic alloys: The generalized perturbation method
TL;DR: In this article, the surface region of metallic alloys and the surface segregation are studied in terms of an effective Ising Hamiltonian, whose parameters (often called effective cluster interactions) are determined from ab initio electronic structure calculations using the force theorem.
Journal ArticleDOI
Effective Work Functions of the Elements
TL;DR: In this article , the most probable values of ϕ + , ϕ e and ϕ − for substantially clean surfaces are statistically estimated for about 600 surface species of mono-and polycrystals.
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