We propose a first-principles scheme, using the distorted structure, to obtain the phonons of the undistorted parent structure for systems with both broken symmetry as well as the splitting between longitudinal optical and transverse optical (TO) phonon modes due to long-range dipole-dipole interactions. Broken symmetry may result from antiferromagnetic ordering or structural distortion. Applications to the calculations of the phonon dispersions of NiO and MnO, the two benchmark Mott-Hubbard systems with the TO mode splitting for MnO, show remarkable accuracy.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Aug 18 2010|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics