Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles

Yi Wang, James E. Saal, Jian Jun Wang, Arkapol Saengdeejing, Shun Li Shang, Long Qing Chen, Zi Kui Liu

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

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 languageEnglish (US)
Article number081104
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume82
Issue number8
DOIs
StatePublished - Aug 18 2010

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Phonons
Dispersions
broken symmetry
phonons
dipoles
interactions

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles",
abstract = "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.",
author = "Yi Wang and Saal, {James E.} and Wang, {Jian Jun} and Arkapol Saengdeejing and Shang, {Shun Li} and Chen, {Long Qing} and Liu, {Zi Kui}",
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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

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