Lattice dynamics and anharmonicity: comparing first principles calculations and measurements*

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.