It is demonstrated that the ab initio pseudopotential theory within the local-density-functional formalism provides an accurate theoretical framework for the study of lattice-dynamical properties of solids. With the use of atomic numbers and masses of constituent elements and the crystal structure as the only input information, the calculated phonon frequencies and mode-Grüneisen parameters at $\Gamma$ and $X$, the third-order force constant for LTO ($\Gamma$), the shear modulus, and the zone-center TA [110] velocity are all in excellent agreement with experiment. Comparison with other microscopic calculations is made.

• Received 1 March 1982

DOI:https://doi.org/10.1103/PhysRevB.26.3259