Unraveling the MnMnO4 polymorphism: a comprehensive DFT investigation of alpha, beta, and omega phases

Author(s)

da Silveira Lacerda, Luis Henrique ; San-Miguel, Miguel Angel

• Document type: Journal article
• Source: Journal of Materials Science; v. 57, n. 22, p. 18-pg., 2022-05-23.

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 alpha, beta, and omega 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. [GRAPHICS] . (AU)

• FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
• Grantee: Alex Antonelli
• Support Opportunities: Multi-user Equipment Program
• FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
• Grantee: Alex Antonelli
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 20/03780-0 - Theoretical and computational studies of semiconductor materials with photocatalytic potential
• Grantee: Luis Henrique da Silveira Lacerda
• Support Opportunities: Scholarships in Brazil - Post-Doctoral