Published February 2, 2015 | Version v1
Journal article Metadata-only

First principles calculation on the magnetic, optical properties and oxygen vacancy effect of CexY3−xFe5O12

Creators

  • 1. Key Laboratory of Multi-spectral Absorbing Materials and Structures, University of Electronic Science and Technology of China, Ministry of Education, Chengdu 610054 (China)
  • 2. National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu 610054 (China)
  • 3. State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054 (China)

Description

We report a first principles study on the magnetic and optical properties of Ce substituted yttrium iron garnet (CexY3−xFe5O12) (Ce:YIG) (x = 0.125, 0.25, 0.5, and 1.0). Using density functional theory with Hubbard-U corrections, we demonstrate that Ce3+-Fe3+(tetrahedral) charge transfer is the dominating mechanism of enhanced near infrared absorption in Ce:YIG. In particular, oxygen vacancies are found to be able to stabilize Ce3+ from converting to Ce4+, at the same time reduce two neighboring Fe3+ to Fe2+ which occupy both the octahedral and tetrahedral sites. The formation enthalpy of Ce4+-Fe2+ state is strongly dependent on the distance from the Ce ion to the oxygen vacancy, which is closely related to the local lattice distortion around the Ce ion. This result provides theoretical insight for developing high figure of merit magneto-optical materials for nonreciprocal photonic applications

Additional details

Identifiers

DOI
10.1063/1.4907413;

Publishing Information

Journal Title
Applied Physics Letters
Journal Volume
106
Journal Issue
5
Journal Page Range
p. 052401-052401.4
ISSN
0003-6951
CODEN
APPLAB

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
46126149
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
CERIUM IONS; FERRITE GARNETS; FORMATION HEAT; IRON IONS; OPTICAL PROPERTIES; OXYGEN; VACANCIES; YTTRIUM COMPOUNDS
Descriptors DEC
CHARGED PARTICLES; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; ELEMENTS; ENTHALPY; IONS; MINERALS; NONMETALS; OXIDE MINERALS; PHYSICAL PROPERTIES; POINT DEFECTS; REACTION HEAT; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENT COMPOUNDS

Optional Information

Notes
(c) 2015 AIP Publishing LLC