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Title: First-principles XANES simulations of spinel zinc ferrite with a disordered cation distribution

Abstract

Theoretical calculations of Zn K and Fe K x-ray absorption near-edge structures (XANES) using a first-principles method have been performed to evaluate the degree of cation disordering in spinel zinc ferrite (ZnFe{sub 2}O{sub 4}) thin film prepared by a sputtering method, ZnFe{sub 2}O{sub 4} thin films annealed at elevated temperatures, and ZnFe{sub 2}O{sub 4} bulk specimen prepared by a solid-state reaction. Using the full-potential linearized augmented plane-wave + local orbitals method, a theoretical spectrum is generated for the tetrahedral and octahedral environments for each of the two cations. The experimental XANES spectrum of the thin film annealed at 800 deg. C as well as that of bulk specimen is successfully reproduced by using either the theoretical spectrum for Zn{sup 2+} on the tetrahedral site (A site) or that for Fe{sup 3+} on the octahedral site (B site), which is indicative of the normal spinel structure. For the as-deposited film, on the other hand, excellent agreement between theoretical and experimental spectra is obtained by considering the presence of either ion in both the A and B sites. The degree of cation disordering, x, defined as [Zn{sub 1-x}{sup 2+}Fe{sub x}{sup 3+}]{sub A}[Zn{sub x}{sup 2+}Fe{sub 2-x}{sup 3+}]{sub B}O{sub 4}, is estimated to bemore » approximately 0.6 in the as-deposited film, which is consistent with the analysis of the extended x-ray absorption fine structure on the Zn K edge. Curious magnetic properties as we previously observed for the as-deposited thin film--i.e., ferrimagnetic behaviors accompanied by large magnetization at room temperature and cluster spin-glass-like behavior--are discussed in connection with disordering of Zn{sup 2+} and Fe{sup 3+} ions in the spinel-type structure.« less

Authors:
; ; ;  [1];  [2];  [3]
  1. Department of Material Chemistry, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510 (Japan)
  2. Department of Materials Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555 (Japan)
  3. Department of Materials Science and Engineering, Graduate School of Engineering, Kyoto University, Sakyo-ku, Kyoto 606-8501 (Japan)
Publication Date:
OSTI Identifier:
20957836
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 17; Other Information: DOI: 10.1103/PhysRevB.75.174443; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; ABSORPTION SPECTROSCOPY; ANNEALING; ANTIFERROMAGNETIC MATERIALS; CATIONS; FERRITE; FERRITES; FINE STRUCTURE; IRON IONS; MAGNETIC PROPERTIES; MAGNETIZATION; SIMULATION; SPIN GLASS STATE; SPINELS; SPUTTERING; TEMPERATURE RANGE 0273-0400 K; THIN FILMS; X RADIATION; X-RAY SPECTROSCOPY; ZINC; ZINC IONS

Citation Formats

Nakashima, Seisuke, Fujita, Koji, Tanaka, Katsuhisa, Hirao, Kazuyuki, Yamamoto, Tomoyuki, and Tanaka, Isao. First-principles XANES simulations of spinel zinc ferrite with a disordered cation distribution. United States: N. p., 2007. Web. doi:10.1103/PHYSREVB.75.174443.
Nakashima, Seisuke, Fujita, Koji, Tanaka, Katsuhisa, Hirao, Kazuyuki, Yamamoto, Tomoyuki, & Tanaka, Isao. First-principles XANES simulations of spinel zinc ferrite with a disordered cation distribution. United States. doi:10.1103/PHYSREVB.75.174443.
Nakashima, Seisuke, Fujita, Koji, Tanaka, Katsuhisa, Hirao, Kazuyuki, Yamamoto, Tomoyuki, and Tanaka, Isao. Tue . "First-principles XANES simulations of spinel zinc ferrite with a disordered cation distribution". United States. doi:10.1103/PHYSREVB.75.174443.
@article{osti_20957836,
title = {First-principles XANES simulations of spinel zinc ferrite with a disordered cation distribution},
author = {Nakashima, Seisuke and Fujita, Koji and Tanaka, Katsuhisa and Hirao, Kazuyuki and Yamamoto, Tomoyuki and Tanaka, Isao},
abstractNote = {Theoretical calculations of Zn K and Fe K x-ray absorption near-edge structures (XANES) using a first-principles method have been performed to evaluate the degree of cation disordering in spinel zinc ferrite (ZnFe{sub 2}O{sub 4}) thin film prepared by a sputtering method, ZnFe{sub 2}O{sub 4} thin films annealed at elevated temperatures, and ZnFe{sub 2}O{sub 4} bulk specimen prepared by a solid-state reaction. Using the full-potential linearized augmented plane-wave + local orbitals method, a theoretical spectrum is generated for the tetrahedral and octahedral environments for each of the two cations. The experimental XANES spectrum of the thin film annealed at 800 deg. C as well as that of bulk specimen is successfully reproduced by using either the theoretical spectrum for Zn{sup 2+} on the tetrahedral site (A site) or that for Fe{sup 3+} on the octahedral site (B site), which is indicative of the normal spinel structure. For the as-deposited film, on the other hand, excellent agreement between theoretical and experimental spectra is obtained by considering the presence of either ion in both the A and B sites. The degree of cation disordering, x, defined as [Zn{sub 1-x}{sup 2+}Fe{sub x}{sup 3+}]{sub A}[Zn{sub x}{sup 2+}Fe{sub 2-x}{sup 3+}]{sub B}O{sub 4}, is estimated to be approximately 0.6 in the as-deposited film, which is consistent with the analysis of the extended x-ray absorption fine structure on the Zn K edge. Curious magnetic properties as we previously observed for the as-deposited thin film--i.e., ferrimagnetic behaviors accompanied by large magnetization at room temperature and cluster spin-glass-like behavior--are discussed in connection with disordering of Zn{sup 2+} and Fe{sup 3+} ions in the spinel-type structure.},
doi = {10.1103/PHYSREVB.75.174443},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 17,
volume = 75,
place = {United States},
year = {Tue May 01 00:00:00 EDT 2007},
month = {Tue May 01 00:00:00 EDT 2007}
}