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Related Experiment Videos

Predicting new solids and superconductors.

M L Cohen

    Science (New York, N.Y.)
    |October 31, 1986
    PubMed
    Summary
    This summary is machine-generated.

    Scientists can now predict new materials and their properties using a simple atomic model and computational methods. This approach accurately calculates solid-state properties, aiding in the discovery of novel materials.

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    Area of Science:

    • Condensed Matter Physics
    • Materials Science
    • Computational Materials Science

    Background:

    • Predicting the properties of solids from fundamental principles is a long-standing challenge in materials science.
    • Traditional methods often require empirical parameters or are computationally prohibitive for complex systems.

    Purpose of the Study:

    • To demonstrate a first-principles computational approach for predicting the properties of solids.
    • To showcase the application of the pseudopotential method for materials discovery.
    • To highlight the prediction of novel electronic, structural, vibrational, and superconducting properties.

    Main Methods:

    • Utilizing a simple model of solids based on atomic cores and itinerant valence electrons.
    • Employing the pseudopotential method to compute the total energy of atomic structures.

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  • Performing first-principles calculations using only information about constituent atoms.

    • Main Results:

    • Accurate prediction of total energies for given atomic arrangements, enabling property prediction.
    • Successful prediction of superconductivity in highly condensed hexagonal silicon.
    • Discovery of new high-pressure semiconductor phases in silicon.

    Conclusions:

    • First-principles calculations based on the pseudopotential method are powerful tools for materials discovery.
    • This approach can accurately predict diverse properties, including electronic, structural, vibrational, and superconducting characteristics.
    • The method facilitates the identification of new stable or metastable solids, particularly under high pressure conditions.