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,

SUBMITTER: Lacerda LHDS 

PROVIDER: S-EPMC9125973 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature