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Unraveling the MnMoO₄ polymorphism: a comprehensive DFT investigation of α, β, and ω phases.

ABSTRACT: 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 MnMoO_4, 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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Supplementary information

The online version contains supplementary material available at 10.1007/s10853-022-07277-7.

SUBMITTER: Lacerda LHDS

PROVIDER: S-EPMC9125973 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature

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Unraveling the MnMoO4 polymorphism: a comprehensive DFT investigation of α, β, and ω phases.

Lacerda Luis Henrique da Silveira LHDS San-Miguel Miguel Angel MA

Journal of materials science 20220523 22

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. T ...[more]

PMID: 35634516

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Dataset Information

Unraveling the MnMoO₄ polymorphism: a comprehensive DFT investigation of α, β, and ω phases.

Graphical abstract

Supplementary information

Publications

Unraveling the MnMoO<sub>4</sub> polymorphism: a comprehensive DFT investigation of α, β, and ω phases.

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