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Spectroscopic and first principleDFT+eDMFTstudy of complex structural, electronic, and vibrational properties ofM2Mo3O8(M=Fe, Mn) polar magnets
Physical Review B ( IF 3.2 ) Pub Date : 2020-09-17 , DOI: 10.1103/physrevb.102.115139
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

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.

中文翻译:

光谱和第一原理DFT + eDMFT研究M2Mo3O8(M = Fe,Mn)极性磁体的复杂结构,电子和振动特性

光谱学,x射线衍射测量,密度泛函理论(DFT),密度泛函理论+嵌入式动态平均场理论(DFT+电子数据交换),并且晶体场计算已用于表征六方晶的结构和电子性质 中号23Ø8 中号=极性磁铁。我们的实验数据与属于空间群的室温结构一致P63C对于这两种化合物。室温下的实验结构和电子性能在DFT+电子数据交换方法,从而建立其在顺磁阶段的预测能力。随着温度的降低,两种化合物都经历了磁性相变,我们认为这种转变与结构相变同时发生(P63CP63铁化合物中的)和等构相变( P63C)在Mn化合物中。
更新日期:2020-09-17
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