Download or read book First-principles Linear Response All-electron FLAPW Study of Lattice Dynamics/phonons and the Effect of Magnetism written by Joo-Hyoung Lee and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: By combining density functional theory and linear response theory, the normal mode frequencies of lattice vibration---phonons---are calculated from first-principles. Corresponding to the original Kohn-Sham equation with an external perturbation, the perturbed Kohn-Sham equation is solved self-consistently to give the variations in the density and the effective potential to linear order of the external perturbation. From these results, the dynamical matrices are calculated, and the phonon frequencies are obtained through direct diagonalization of the dynamical matrix.