期刊
PHYSICAL REVIEW B
卷 102, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.102.115139
关键词
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资金
- US Department of Energy [DOE DE-FG02-07ER46382]
- Department of Energy [DE-AC9806CH10886]
- COMPRES under NSF [EAR 11-57758]
- CDAC [DE-FC03-03N00144]
- State of Texas via the Texas Center for Superconductivity
- US DOE Office of Science Facility, at Brookhaven National Laboratory [DE-SC0012704]
- US Department of Energy, Office of Science, Basic Energy Sciences, as a part of the Computational Materials Science Program - US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division
- Ministry of Education and Research, Romania within Program 1 -Development of national research and development system, Subprogram 1.2 Institutional Performance -RDI excellence funding projects [18PFE/16.10.2018]
- [NSF-DMR 1709229]
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 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 to P6(3)) in the Fe compound and an isostructural transition (no symmetry change from P6(3)mc) in the Mn compound.
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