First-Principles Investigations of Electronic, Dynamic and Thermodynamic Properties of α-MnO₂

Abstract:

We investigate the electronic, dynamic and thermodynamic properties of α-MnO₂ using first-principles calculations based on density functional theory (DFT) with the GGA+U method. The results of electronic structures show that α-MnO₂ is a semiconductor with a direct band gap of 1.4 eV at Γ point. The results of dynamic properties indicate that the structure of α-MnO₂ is dynamically unstable at ground-state. Several important thermodynamic quantities, such as entropy, enthalpy and Gibbs free energy, et al each as a function of temperature were presented.

• Periodical: Advanced Materials Research (Volume 936)
• Pages: 591-595
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.936.591
• Online since: June 2014
• Authors: Ai Min Hao*, Na Qi Wang
• Keywords: Dynamic Propertry, Electronic Property, First-Principles Calculations, Thermodynamic Property

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