First-principles lattice dynamics,thermodynamics, and elasticity of Cr2O3 |
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| Authors: | Yi Wang Huazhi Fang Chelsey L Zacherl Zhigang Mei Shunli Shang Long-Qing Chen Paul D Jablonski Zi-Kui Liu |
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| Institution: | 1. Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA;2. National Energy Technology Laboratory, Department of Energy, Albany, OR 97321, USA |
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| Abstract: | We present the calculation of the lattice dynamics of chromia (Cr2O3), 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. |
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