The Molecular Designing of Materials and Devices
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The Molecular
Designing of Materials and Devices Morrel H. Cohen
Abstract Arthur von Hippel, a pioneer in the emergence of modern materials science, had a great goal: “the molecular designing of materials and devices.” In this article, I describe how computational materials theory has evolved over the last half century, helping to transform that goal from dream to reality. I start with two great puzzles of the 1950s: why band theory and the nearly free electron picture work. These were resolved by Landau’s quasiparticle theory and by pseudopotential theory, respectively. Together with the creation and development of density functional theory, key methodological advances, and the rapid evolution of computer hardware and software, these two insights have resulted in the achievement of the quantitative prediction of the structures and properties of complex materials. Bandgap engineering and design of multilayer multifunctional materials are given as examples of “molecular design.” Keywords: computational materials, electronic structure, molecular materials design.
Introduction Arthur von Hippel’s life and career spanned the entire 20th century, during which materials science emerged as a separate discipline having active interfaces with physics, chemistry, biology, and their applied and engineering correlates. In this issue of MRS Bulletin, we celebrate his many contributions to materials science and, in this article, I focus on one aspect of his prescient vision of how materials research can best be done. Before World War II, von Hippel had already established his Laboratory for Insulation Research (LIR) at MIT, which, informed by his wartime experience in the power of interdisciplinary research, evolved into a prototypical materials research center. In the postwar LIR, a multidisciplinary effort involving both experiment and theory was brought to bear on Arthur von Hippel’s great goal, “the molecular designing of materials and devices.”1 Here, I describe how materials theory— and in particular computational materials
MRS BULLETIN • VOLUME 30 • NOVEMBER 2005
theory—has evolved over the intervening years, helping to transform that goal from dream to reality (see Table I). It was a goal of the materials science field that I dreamed of myself, later than but independently of von Hippel. I arrived at the University of Chicago in the fall of 1952, fresh from completing my PhD at the University of California, Berkeley, in solid-state theory under Charles Kittel. My position at Chicago was instructor in the Physics Department and the Institute for the Study of Metals (now the Franck Institute), another of the prototypical postwar interdisciplinary materials research centers. Soon after, I was called into the office of Cyril S. Smith, the founding director of the institute. He opened the discussion by asking (and I paraphrase), “What good are solid-state theorists?” Disconcerted, I stammered (and again I paraphrase), “We shall one day be able to design materials from first principles,” enunciating a theorist’s version o
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