When 3:30 PM - 5:00 PM Nov 11, 2011
Where 1670 CSE
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Wolfgang Windl, Materials Science and Engineering, Ohio State University


First-Principles Calculations for "Real" Materials – from Metastable Metallic Systems to Spintronics Materials

The rational design of engineered materials, which starts from a fundamental understanding of the interdependence between structure and function of a material and optimizes composition and processing based on this understanding, has emerged as one of the most important outcomes of the National Nanotechnology Initiative over the past decade. In this endeavor, fundamental modeling, informed by rigorous characterization, is frequently serving as the link between structure and properties. Especially the so-called first-principles (aka ab-initio) methods have shown to be immensely useful in this role, which encompasses the calculation of optimized structures; energetic information and thermodynamic data; kinetic parameters; electronic properties; and interpretation of characterization data, among others. In conjunction with higher-level methods, multiscale modeling capabilities have been developed that can close the loop between atomic structure and macroscopic measured properties.

In this talk, we will demonstrate novel predictive capabilities of first-principles modeling for structure and properties of two classes of materials, which are metastable metallic systems such as high-temperature phases of metals that are mechanically unstable at room temperature, e.g. group-4 transition metals, and electronics/spinctronics materials with focus on group-14 semiconductors and graphene. 

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