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.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2010 Aug 18|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics