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

T. N. Stanislavchuk, G. L. Pascut, A. P. Litvinchuk, Z. Liu, Sungkyun Choi, M. J. Gutmann, B. Gao, K. Haule, V. Kiryukhin, S. W. Cheong, A. A. Sirenko

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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 languageEnglish (US)
Article number115139
JournalPhysical Review B
Volume102
Issue number11
DOIs
StatePublished - Sep 2020

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'Spectroscopic and first principle DFT+eDMFT study of complex structural, electronic, and vibrational properties of M2Mo3 O8 (M=Fe, Mn) polar magnets'. Together they form a unique fingerprint.

Cite this