Spectroscopic and first principle DFT+eDMFT study of complex structural, electronic, and vibrational properties of M2Mo3 O8 (M=Fe, Mn) polar magnets

Document Type

Article

Publication Date

9-17-2020

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.

Identifier

85093069414 (Scopus)

Publication Title

Physical Review B

External Full Text Location

https://doi.org/10.1103/PhysRevB.102.115139

e-ISSN

24699969

ISSN

24699950

Issue

11

Volume

102

Grant

DE-FG02-07ER46382

Fund Ref

National Science Foundation

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