A comprehensive experimental and first-principles study on magnesium-vanadium oxides

Journal of Alloys and Compounds(2022)

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摘要
•1. The high purity of Mg2V2O7 and Mg3V2O8 were prepared by solid-state reactions;•2.Electronic, optical, lattice dynamical and thermodynamic properties are studied.•3. Calculated results agree well with experiments and establish a feasible database.
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关键词
Magnesium vanadates,First-principles calculations,Optical properties,Lattice dynamics,Thermodynamic properties
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