Self-consistent perturbation treatment of impurities and imperfections in metals

March, N. H.; Murray, A. M.

doi:10.1142/9789814271783_0098

Cited by 2 publications

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“…Solving these two problems requires significantly different approaches caused by the different spatial scales of the problems. A perturbation approach [27][28][29] was used for the problem of DB-induced band bending. This approach includes the semiclassical approximation and the random phase approximation (RPA) as particular limits, and allows us to analyze other quantum mechanical effects, such as Friedel oscillations.…”

Section: Results Of the Imaging Modelmentioning

confidence: 99%

Theory of nonequilibrium single-electron dynamics in STM imaging of dangling bonds on a hydrogenated silicon surface

Livadaru

Pitters²,

Taucer³

et al. 2011

Phys. Rev. B

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During fabrication and scanning-tunneling-microscope (STM) imaging of dangling bonds (DBs) on a hydrogenated silicon surface, we consistently observed halo-like features around isolated DBs for specific imaging conditions. These surround individual or small groups of DBs, have abnormally sharp edges, and cannot be explained by conventional STM theory. Here we investigate the nature of these features by a comprehensive 3-dimensional model of elastic and inelastic charge transfer in the vicinity of a DB. Our essential finding is that non-equilibrium current through the localized electronic state of a DB determines the charging state of the DB. This localized charge distorts the electronic bands of the silicon sample, which in turn affects the STM current in that vicinity causing the halo effect. The influence of various imaging conditions and characteristics of the sample on STM images of DBs is also investigated.PACS numbers: 6116Ch, 7220Jv, 7320-r, 7323Hk

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Section: Results Of the Imaging Modelmentioning

confidence: 99%

Theory of nonequilibrium single-electron dynamics in STM imaging of dangling bonds on a hydrogenated silicon surface

Livadaru

Pitters²,

Taucer³

et al. 2011

Phys. Rev. B

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“…Attempts to build "quantum corrections" into the Thomas-Fermi model were current in the early 1960's, but none of these suggested that the theory could be "exactified" to reveal the density as a truly fundamental quantity. A paper inspired by Friedel's alloy work which ignores correlation and derives a formal perturbation series for the density in term of the external potential is perhaps closest in this regard (March and Murray 1961).…”

Section: Discussionmentioning

confidence: 99%

The education of Walter Kohn and the creation of density functional theory

Zangwill

2014

Arch. Hist. Exact Sci.

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The theoretical solid-state physicist Walter Kohn was awarded one-half of the 1998 Nobel Prize in Chemistry for his mid-1960's creation of an approach to the many-particle problem in quantum mechanics called density functional theory (DFT). In its exact form, DFT establishes that the total charge density of any system of electrons and nuclei provides all the information needed for a complete description of that system. This was a breakthrough for the study of atoms, molecules, gases, liquids, and solids. Before DFT, it was thought that only the vastly more complicated many-electron wave function was needed for a complete description of such systems. Today, fifty years after its introduction, DFT (in one of its approximate forms) is the method of choice used by most scientists to calculate the physical properties of materials of all kinds. In this paper, I present a biographical essay of Kohn's educational experiences and professional career up to and including the creation of DFT. My account begins with Kohn's student years in Austria, England, and Canada during World War II and continues with his graduate and post-graduate training at Harvard University and Niels Bohr's Institute for Theoretical Physics in Copenhagen. I then study the research choices he made during the first ten years of his career (when he was a faculty member at the Carnegie Institute of Technology and a frequent visitor to the Bell Telephone Laboratories) in the context of the theoretical solid-state physics agenda of the late 1950's and early 1960's. Subsequent sections discuss his move to the University of California, San Diego, identify the research issue which led directly to DFT, and analyze the two foundational papers of the theory. The paper concludes with an explanation of how the chemists came to award "their" Nobel Prize to the physicist Kohn and a discussion of why he was unusually well-suited to create the theory in the first place.Emil Eliezer Nohel (ca. 1938) was a high school physics teacher who inspired Kohn to become a scientist. Courtesy of the Yad Vashem Photo Archive.Dean Samuel Beatty (ca. 1953) bent the admission rules so Kohn could enter the University of Toronto. Courtesy of the University of Toronto Archives.

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Self-consistent perturbation treatment of impurities and imperfections in metals

Cited by 2 publications

References 0 publications

Theory of nonequilibrium single-electron dynamics in STM imaging of dangling bonds on a hydrogenated silicon surface

Theory of nonequilibrium single-electron dynamics in STM imaging of dangling bonds on a hydrogenated silicon surface

The education of Walter Kohn and the creation of density functional theory

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