TY - JOUR
T1 - Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles
AU - Wang, Yi
AU - Saal, James E.
AU - Wang, Jian Jun
AU - Saengdeejing, Arkapol
AU - Shang, Shun Li
AU - Chen, Long Qing
AU - Liu, Zi Kui
PY - 2010/8/18
Y1 - 2010/8/18
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.82.081104
DO - 10.1103/PhysRevB.82.081104
M3 - Article
AN - SCOPUS:77957606193
SN - 0163-1829
VL - 82
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 8
M1 - 081104
ER -