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Title: Properties of rare-earth iron garnets from first principles

Authors:
; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1341914
Grant/Contract Number:
ER-46612
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 2; Related Information: CHORUS Timestamp: 2017-02-01 10:56:52; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Nakamoto, Ryan, Xu, Bin, Xu, Changsong, Xu, Hu, and Bellaiche, L. Properties of rare-earth iron garnets from first principles. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.024434.
Nakamoto, Ryan, Xu, Bin, Xu, Changsong, Xu, Hu, & Bellaiche, L. Properties of rare-earth iron garnets from first principles. United States. doi:10.1103/PhysRevB.95.024434.
Nakamoto, Ryan, Xu, Bin, Xu, Changsong, Xu, Hu, and Bellaiche, L. Tue . "Properties of rare-earth iron garnets from first principles". United States. doi:10.1103/PhysRevB.95.024434.
@article{osti_1341914,
title = {Properties of rare-earth iron garnets from first principles},
author = {Nakamoto, Ryan and Xu, Bin and Xu, Changsong and Xu, Hu and Bellaiche, L.},
abstractNote = {},
doi = {10.1103/PhysRevB.95.024434},
journal = {Physical Review B},
number = 2,
volume = 95,
place = {United States},
year = {Tue Jan 31 00:00:00 EST 2017},
month = {Tue Jan 31 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevB.95.024434

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  • Rare-earth orthoferrites, RFeO{sub 3}, and rare-earth iron garnets (RIGs) R{sub 3}Fe{sub 5}O{sub 12} (R=rare-earth elements) were prepared by citrate-nitrate gel combustion method and characterized by X-ray diffraction method. Isobaric molar heat capacities of these oxides were determined by using differential scanning calorimetry from 130 to 860 K. Order-disorder transition temperatures were determined from the heat capacity measurements. The Neel temperatures (T{sub N}) due to antiferromagentic to paramagnetic transitions in orthoferrites and the Curie temperatures (T{sub C}) due to ferrimagnetic to paramagnetic transitions in garnets were determined from the heat capacity data. Both T{sub N} and T{sub C} systematically decrease withmore » increasing atomic number of R across the series. Lattice, electronic and magnetic contributions to the total heat capacity were calculated. Debye temperatures as a function of absolute temperature were calculated for these compounds. Thermodynamic functions like C{sub p,m}{sup o}, S{sub m}{sup o}, H{sup o}, G{sup o}, (H{sub T}{sup o}-H{sub 0}{sup o}), (H{sub T}{sup o}-H{sub 298.15K}{sup o}), -(G{sub T}{sup o}-H{sub 298.15K}{sup o})/T, {delta}{sub f}H{sub m}{sup o}, and {delta}{sub f}G{sub m}{sup o} have been generated for the compounds RFeO{sub 3}(s) and R{sub 3}Fe{sub 5}O{sub 12}(s) based on the experimental data obtained in this study and the available data in the literature. - Graphical abstract: Plot of molar heat capacities (C{sub p,m}{sup o}) of R{sub 3}Fe{sub 5}O{sub 12}(s) (R=Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu) against temperature (T). The inset shows the magnified portion of the heat capacity plot near the transition region indicating nearly same values of Curie temperatures for different R{sub 3}Fe{sub 5}O{sub 12}(s)« less
  • The structural, electronic and mechanical properties of rare earth nitride ErN is investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure ErN is stable in the ferromagnetic state with NaCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that ErN is half metallic at normal pressure. A pressure-induced structural phase transition from NaCl (B1) to CsCl (B2) phase is observed in ErN. Ferromagnetic to non magnetic phase transition is predicted in ErN at high pressure.
  • The structural, electronic and mechanical properties of rare earth nitride TmN is investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure TmN is stable in the ferromagnetic state with NaCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that TmN is metallic at normal pressure. Ferromagnetic to non magnetic phase transition is predicted in TmN at high pressure.
  • An investigation was made of the field (up to 20 kOe) and temperature (in the range 77--550 degreeK) dependences of the lambda=1.15 ..mu.. Faraday effect in yttrium, samarium, europium, dysprosium, holmium, erbium, thulium, and lutetium iron garnets. The results obtained and the published information on the temperature dependences of the magnetizations and susceptibilities of these garnets were used to separate the gyroelectric and gyromagnetic contributions of the magnetic sublattices to the Faraday effect. The separation was made on the assumption that the relative contributions of the sublattices were independent of temperature. The changes in the Faraday effect in the magneticmore » saturation region could be explained satisfactorily allowing for the relative orientation of the sublattices and for their susceptibilities in an external magnetic field. (AIP)« less