Accurate calculations of phonon dispersion in CaF2 and CeO 2

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

We report the lattice dynamic properties of CaF2 and CeO 2 obtained using a direct method in combination of a mixed-space approach accounting for the vibration-induced dipole-dipole interactions. We overcame the overestimation of T1u TO mode shown in prior calculations using the linear response theory. For CaF2, we employed the Perdew-Burke-Ernzerhof functional and achieved a significant improvement over previous linear response calculations by comparing the results with experimentally measured phonon dispersion curves. For CeO2, we adopted the Heyd-Scuseria-Ernzerhof hybrid functional and an elongated supercell and obtained results in excellent agreement with experimental measurements. We attributed the improved calculation results to the convenience of the direct method in implementing new exchange-correlation functionals and use of the mixed-space approach for treating the long-range dipole-dipole interactions.

Original languageEnglish (US)
Article number024304
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number2
DOIs
StatePublished - Jul 18 2013

Fingerprint

dipoles
Lattice vibrations
functionals
dynamic characteristics
interactions
vibration
curves

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

@article{f1f87652cef045a98fcbbc11a5a58284,
title = "Accurate calculations of phonon dispersion in CaF2 and CeO 2",
abstract = "We report the lattice dynamic properties of CaF2 and CeO 2 obtained using a direct method in combination of a mixed-space approach accounting for the vibration-induced dipole-dipole interactions. We overcame the overestimation of T1u TO mode shown in prior calculations using the linear response theory. For CaF2, we employed the Perdew-Burke-Ernzerhof functional and achieved a significant improvement over previous linear response calculations by comparing the results with experimentally measured phonon dispersion curves. For CeO2, we adopted the Heyd-Scuseria-Ernzerhof hybrid functional and an elongated supercell and obtained results in excellent agreement with experimental measurements. We attributed the improved calculation results to the convenience of the direct method in implementing new exchange-correlation functionals and use of the mixed-space approach for treating the long-range dipole-dipole interactions.",
author = "Yi Wang and Zhang, {Lei A.} and Shunli Shang and Liu, {Zi Kui} and Chen, {Long Qing}",
year = "2013",
month = "7",
day = "18",
doi = "10.1103/PhysRevB.88.024304",
language = "English (US)",
volume = "88",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "2",

}

TY - JOUR

T1 - Accurate calculations of phonon dispersion in CaF2 and CeO 2

AU - Wang, Yi

AU - Zhang, Lei A.

AU - Shang, Shunli

AU - Liu, Zi Kui

AU - Chen, Long Qing

PY - 2013/7/18

Y1 - 2013/7/18

N2 - We report the lattice dynamic properties of CaF2 and CeO 2 obtained using a direct method in combination of a mixed-space approach accounting for the vibration-induced dipole-dipole interactions. We overcame the overestimation of T1u TO mode shown in prior calculations using the linear response theory. For CaF2, we employed the Perdew-Burke-Ernzerhof functional and achieved a significant improvement over previous linear response calculations by comparing the results with experimentally measured phonon dispersion curves. For CeO2, we adopted the Heyd-Scuseria-Ernzerhof hybrid functional and an elongated supercell and obtained results in excellent agreement with experimental measurements. We attributed the improved calculation results to the convenience of the direct method in implementing new exchange-correlation functionals and use of the mixed-space approach for treating the long-range dipole-dipole interactions.

AB - We report the lattice dynamic properties of CaF2 and CeO 2 obtained using a direct method in combination of a mixed-space approach accounting for the vibration-induced dipole-dipole interactions. We overcame the overestimation of T1u TO mode shown in prior calculations using the linear response theory. For CaF2, we employed the Perdew-Burke-Ernzerhof functional and achieved a significant improvement over previous linear response calculations by comparing the results with experimentally measured phonon dispersion curves. For CeO2, we adopted the Heyd-Scuseria-Ernzerhof hybrid functional and an elongated supercell and obtained results in excellent agreement with experimental measurements. We attributed the improved calculation results to the convenience of the direct method in implementing new exchange-correlation functionals and use of the mixed-space approach for treating the long-range dipole-dipole interactions.

UR - http://www.scopus.com/inward/record.url?scp=84880869837&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84880869837&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.88.024304

DO - 10.1103/PhysRevB.88.024304

M3 - Article

AN - SCOPUS:84880869837

VL - 88

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 2

M1 - 024304

ER -