Lattice dynamics and anharmonicity: comparing first principles calculations and measurements

ORAL

Abstract

The interplay of experiment and theory is critical to building basic insights and fundamental principles into physical phenomena, and yet comparison of measurement and calculations is not always straightforward in practice. Here we discuss the relationship of measurement probes (Raman, neutrons and x-rays) and first principles calculations of lattice vibrations and anharmonicity as they apply to a variety of semiconducting materials. In particular, we will discuss our recent efforts in benchmarking phonon frequencies, density of states and lifetimes in MoS2, CuCl, Tl3VSe4, MoCl3, hBN and other materials.

*L. L. acknowledges support from the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division for work done at ORNL.

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Presenters

  • Lucas Lindsay

    • Materials Science and Technology Division, Oak Ridge National Laboratory

Authors

  • Lucas Lindsay

    • Materials Science and Technology Division, Oak Ridge National Laboratory

  • Saikat Mukhopadhyay

    • U.S. Naval Research Laboratory
    • Oak Ridge National Laboratory/Naval Research Laboratory

  • Liangbo Liang

    • Center for Nanophase Materials Science, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory
    • Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

  • Carlos Polanco

    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Lab

  • Joshua Caldwell

    • Department of Mechanical Engineering, Vanderbilt University
    • Electrical and Mechanical Engineering, Vanderbilt

  • Alexander Giles

    • U.S. Naval Research Laboratory

  • Michael McGuire

    • Oak Ridge National Laboratory
    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Lab

  • Alexander Puretzky

    • Center for Nanophase Materials Science, Oak Ridge National Laboratory
    • Oak Ridge National Lab
    • Oak Ridge National Laboratory

  • Brian Sales

    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Lab
    • Oak Ridge National Laborotary
    • Oak Ridge National Laboratory