Spectroscopic and first principle DFT+eDMFT study of complex structural, electronic, and vibrational properties of $M_2$Mo${}_3$O${}_8$ ($M$=Fe, Mn) polar magnets

Abstract

Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of hexagonal $M_2$Mo${}_3$O${}_8$ ($M$=Fe, Mn) polar magnets. Our experimental data are consistent with the room temperature structure belonging to the space group P6${}_3$mc for both compounds. The experimental structural and electronic properties at room temperature are well reproduced within DFT+eDMFT method, thus establishing its predictive power in the paramagnetic phase. With decreasing temperature, both compounds undergo a magnetic phase transition and we argue that this transition is concurrent with a structural phase transition (symmetry change from P6${}_3$mc) in the Fe compound and an isostructural transition (no symmetry change from P6${}_3$mc) in the Mn compound. In addition, the unusual temperature dependent behavior of electronic d-d transitions in Fe${}^{2+}$ ions is discussed.

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Cited by in corpus (12)

• Efficient lattice dynamics calculations for correlated materials with DFT+DMFT
• Structure, phonons, and orbital degrees of freedom in Fe${}_2$Mo${}_3$O${}_8$
• Colossal linear magnetoelectricity in polar magnet Fe2Mo3O8
• Magnetic and vibronic THz excitations in Zn doped Fe${}_2$Mo${}_3$O${}_8$
• Band-Mott mixing hybridizes the gap in Fe${}_2$Mo${}_3$O${}_8$
• Noncollinear magnetic order, in-plane anisotropy, and magnetoelectric coupling in a pyroelectric honeycomb antiferromagnet Ni${}_2$Mo${}_3$O${}_8$
• Disorder-induced excitation continuum in a spin-1/2 cobaltate on a triangular lattice
• Optical magnetoelectric effect in the polar honeycomb antiferromagnet Fe2Mo3O8
• Antiferromagnetic to Ferrimagnetic Phase Transition and Possible Phase Coexistence in Polar Magnets (Fe${}_{1-x}$Mn${}_x$)${}_2$Mo${}_3$O${}_8$
• Controlled growth of polar altermagnets via chemical vapor transport
• Magnetic Interactions in the Polar Ferrimagnet with a Bipartite Structure
• Optical phonons as a testing ground for spin group symmetries