First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

Article ID	Journal	Published Year	Pages	File Type
5422957	Surface Science	2012	4 Pages	PDF

Abstract

âº The lattice dynamics of Cr2O3 is studied by DFT+U approach. âº Phonon dispersions and phonon density-of-state of Cr2O3 are calculated. âº Thermodynamic properties as functions of temperature are computed. âº Thermal expansion coefficient as a function of temperature is computed. âº Elastic constants as functions of temperature are computed.

Keywords

Thermodynamics Elasticity Density functional calculations Phonon dispersions Chromia

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

Authors

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