## Abstract

We present the calculation of the lattice dynamics of chromia (Cr _{2}O _{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 language | English (US) |
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Pages (from-to) | 1422-1425 |

Number of pages | 4 |

Journal | Surface Science |

Volume | 606 |

Issue number | 17-18 |

DOIs | |

State | Published - Sep 2012 |

## All Science Journal Classification (ASJC) codes

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

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