First-principles lattice dynamics, thermodynamics, and elasticity of Cr 2O 3

Yi Wang, Huazhi Fang, Chelsey L. Zacherl, Zhigang Mei, Shunli Shang, Long Qing Chen, Paul D. Jablonski, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

49 Scopus citations


We present the calculation of the lattice dynamics of chromia (Cr 2O 3), a typical Mott-Hubbard insulator, employing the first-principles density functional theory plus U approach. We first report the phonon dispersions at the theoretical equilibrium volume. Then the phonon density-of-states is calculated as a function of volume. Finally, the atomic volume, heat capacity, linear thermal expansion coefficient, bulk modulus, Grüneisen constant, and elastic constants are calculated as functions of temperature.

Original languageEnglish (US)
Pages (from-to)1422-1425
Number of pages4
JournalSurface Science
Issue number17-18
StatePublished - Sep 2012

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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