Abstract
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT), density functional theory + embedded dynamical mean-field theory (DFT+eDMFT), and crystal-field calculations have been used to characterize structural and electronic properties of hexagonal M2Mo3O8 (M=Fe,Mn) polar magnets. Our experimental data are consistent with the room-temperature structure belonging to the space group P63mc 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 P63mc to P63) in the Fe compound and an isostructural transition (no symmetry change from P63mc) in the Mn compound.
Original language | English (US) |
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Article number | 115139 |
Journal | Physical Review B |
Volume | 102 |
Issue number | 11 |
DOIs | |
State | Published - Sep 2020 |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics