Unraveling the MnMoO4 polymorphism: a comprehensive DFT investigation of α, β, and ω phases
2022
Lacerda, Luis Henrique da Silveira | San-Miguel, Miguel Angel
The MnMoO₄ is an environmentally friendly semiconductor material widely employed in technological devices. This material can be obtained on three different polymorphs, and although such phases were reported decades ago, some obscurity over their structure and properties is still perceived. Thus, this work provides a comprehensive DFT investigation of the α, β, and ω phases of MnMoO₄, analyzing their crystalline structure, stability, and electronic and magnetic properties. The results show that all phases of MnMoO₄ are stable at room conditions connected by pressure application or long-time high-temperature treatment. The MnMoO₄ phases are G-type antiferromagnetic with semiconductor bandgap and have enormous potential to develop magnetic, optical, and electronic devices and photocatalytic-based processes. The results also evidence potential antiviral and antibacterial activities of the three MnMoO₄ polymorphs.
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