skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Electronic Structures of Several New Rare-Earth Half-Metallic Ferromagnets SmX (X = O, S, Se, and Te)

Abstract

Several new rare-earth half-metallic ferromagnets with the NaCl structure, namely SmX (X = O, S, Se, and Te), are found based on the first-principle calculations (LSDA + U). These materials only have spin-up subbands at the Fermi level and their net crystal cell magnetic moments are all 6.00 µ{sub B} per unit cell, which shows that SmX are potential half-metallic ferromagnets. They have high Curie temperatures (above 1000 K) and stable half-metallicity. The magnetic moments, the electrical conductivity, and the half-metallicity of SmX mainly originate from the spin-polarization of Sm-4f orbitals, which are induced by the strong octahedral crystal field in the ligand complex ML{sub 6} consisting of the Sm ion and its six X ion ligands. Six 4f electrons occupy six 4f orbitals of the Sm ion in the high-spin sequence. The main reason is that the splitting energy is lower than the pairing energy of 4f electrons because the 4f orbitals are partly electrostaticly shielded by other electrons outside the 4f orbitals.

Authors:
; ; ;  [1];  [2]
  1. Chongqing University of Posts and Telecommunications, School of Science (China)
  2. Southwest University, School of Physical Science and Technology (China)
Publication Date:
OSTI Identifier:
22776951
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 4; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRYSTAL FIELD; CURIE POINT; ELECTRONIC STRUCTURE; ELECTRONS; F STATES; FERMI LEVEL; FERROMAGNETIC MATERIALS; LIGANDS; MAGNETIC MOMENTS; PAIRING ENERGY; SAMARIUM IONS; SAMARIUM OXIDES; SAMARIUM SELENIDES; SAMARIUM SULFIDES; SAMARIUM TELLURIDES; SODIUM CHLORIDES; SPIN ORIENTATION

Citation Formats

Liu, J., E-mail: liujun@cqupt.edu.cn, Kang, W., Yang, X. L., Ma, C. G., and Zheng, R. L.. Electronic Structures of Several New Rare-Earth Half-Metallic Ferromagnets SmX (X = O, S, Se, and Te). United States: N. p., 2018. Web. doi:10.1007/S10948-017-4308-X.
Liu, J., E-mail: liujun@cqupt.edu.cn, Kang, W., Yang, X. L., Ma, C. G., & Zheng, R. L.. Electronic Structures of Several New Rare-Earth Half-Metallic Ferromagnets SmX (X = O, S, Se, and Te). United States. doi:10.1007/S10948-017-4308-X.
Liu, J., E-mail: liujun@cqupt.edu.cn, Kang, W., Yang, X. L., Ma, C. G., and Zheng, R. L.. Sun . "Electronic Structures of Several New Rare-Earth Half-Metallic Ferromagnets SmX (X = O, S, Se, and Te)". United States. doi:10.1007/S10948-017-4308-X.
@article{osti_22776951,
title = {Electronic Structures of Several New Rare-Earth Half-Metallic Ferromagnets SmX (X = O, S, Se, and Te)},
author = {Liu, J., E-mail: liujun@cqupt.edu.cn and Kang, W. and Yang, X. L. and Ma, C. G. and Zheng, R. L.},
abstractNote = {Several new rare-earth half-metallic ferromagnets with the NaCl structure, namely SmX (X = O, S, Se, and Te), are found based on the first-principle calculations (LSDA + U). These materials only have spin-up subbands at the Fermi level and their net crystal cell magnetic moments are all 6.00 µ{sub B} per unit cell, which shows that SmX are potential half-metallic ferromagnets. They have high Curie temperatures (above 1000 K) and stable half-metallicity. The magnetic moments, the electrical conductivity, and the half-metallicity of SmX mainly originate from the spin-polarization of Sm-4f orbitals, which are induced by the strong octahedral crystal field in the ligand complex ML{sub 6} consisting of the Sm ion and its six X ion ligands. Six 4f electrons occupy six 4f orbitals of the Sm ion in the high-spin sequence. The main reason is that the splitting energy is lower than the pairing energy of 4f electrons because the 4f orbitals are partly electrostaticly shielded by other electrons outside the 4f orbitals.},
doi = {10.1007/S10948-017-4308-X},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 4,
volume = 31,
place = {United States},
year = {2018},
month = {4}
}