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Title: The Effects of Ru and Rh Substitutions on the Magneto-electronic and Optical Properties of the TbNi{sub 5} Intermetallic Compound: An Ab Initio Investigation

Abstract

In this study, we have performed the first-principles investigation of the structural, electronic, magnetic, and optical properties of TbNi{sub 5}, TbNi{sub 3}Ru{sub 2}, and TbNi{sub 3}Rh{sub 2} compounds. The full-potential linearized augmented plane waves with local orbitals method is used in the framework of density functional theory (DFT) employing the generalized gradient approximation (GGA) for the exchange correlation functional as implemented in WIEN2k package. The structural properties are reposed on the evaluation of the equilibrium lattice parameters of these compounds under hexagonal structure such as lattice constants (a and c), bulk modulus (B), and its first pressure derivative (B{sup ′}). The spin-polarized electronic structures, including band structure and density of states, are calculated employing the GGA plus band correlated Hubbard parameter (GGA + U) scheme. The results show that density of states and magnetic moment of the pure TbNi{sub 5} compound are changed by doping. These changes are observed in the appearance of additional peaks on the spectral density of states (DOS) and in the augmentation of the total magnetic moment of TbNi{sub 3}X{sub 2} (X = Ru and Rh) intermetallic compounds. Based on the electronic structure results, the frequency dependents of optical conductivity are estimated in all the spectramore » and interpreted in the interband optical absorption part.« less

Authors:
;  [1];  [2];  [3]
  1. Université de Mascara, Laboratoire de Physique Quantique, de la Matière et de la Modélisation Mathématique (LPQ3M) (Algeria)
  2. Université d’Oran 1, Laboratoire LPCMME (Algeria)
  3. Islamia College Peshawar, Materials Modeling Lab, Department of Physics (Pakistan)
Publication Date:
OSTI Identifier:
22782492
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 2; 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; ABSORPTION; CORRELATIONS; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; ELECTRONIC STRUCTURE; FREQUENCY DEPENDENCE; INTERMETALLIC COMPOUNDS; LATTICE PARAMETERS; MAGNETIC MOMENTS; NICKEL COMPOUNDS; OPTICAL PROPERTIES; RHODIUM COMPOUNDS; RUTHENIUM COMPOUNDS; SPECTRA; SPECTRAL DENSITY; SPIN ORIENTATION; TERBIUM COMPOUNDS; TERNARY ALLOY SYSTEMS; WAVE PROPAGATION

Citation Formats

Amine Monir, Mohammed El, E-mail: moniralpha29@gmail.com, Baltach, Hadj, Mouchaal, Younes, and Murtaza, G., E-mail: murtaza@icp.edu.pk. The Effects of Ru and Rh Substitutions on the Magneto-electronic and Optical Properties of the TbNi{sub 5} Intermetallic Compound: An Ab Initio Investigation. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4211-5.
Amine Monir, Mohammed El, E-mail: moniralpha29@gmail.com, Baltach, Hadj, Mouchaal, Younes, & Murtaza, G., E-mail: murtaza@icp.edu.pk. The Effects of Ru and Rh Substitutions on the Magneto-electronic and Optical Properties of the TbNi{sub 5} Intermetallic Compound: An Ab Initio Investigation. United States. doi:10.1007/S10948-017-4211-5.
Amine Monir, Mohammed El, E-mail: moniralpha29@gmail.com, Baltach, Hadj, Mouchaal, Younes, and Murtaza, G., E-mail: murtaza@icp.edu.pk. Thu . "The Effects of Ru and Rh Substitutions on the Magneto-electronic and Optical Properties of the TbNi{sub 5} Intermetallic Compound: An Ab Initio Investigation". United States. doi:10.1007/S10948-017-4211-5.
@article{osti_22782492,
title = {The Effects of Ru and Rh Substitutions on the Magneto-electronic and Optical Properties of the TbNi{sub 5} Intermetallic Compound: An Ab Initio Investigation},
author = {Amine Monir, Mohammed El, E-mail: moniralpha29@gmail.com and Baltach, Hadj and Mouchaal, Younes and Murtaza, G., E-mail: murtaza@icp.edu.pk},
abstractNote = {In this study, we have performed the first-principles investigation of the structural, electronic, magnetic, and optical properties of TbNi{sub 5}, TbNi{sub 3}Ru{sub 2}, and TbNi{sub 3}Rh{sub 2} compounds. The full-potential linearized augmented plane waves with local orbitals method is used in the framework of density functional theory (DFT) employing the generalized gradient approximation (GGA) for the exchange correlation functional as implemented in WIEN2k package. The structural properties are reposed on the evaluation of the equilibrium lattice parameters of these compounds under hexagonal structure such as lattice constants (a and c), bulk modulus (B), and its first pressure derivative (B{sup ′}). The spin-polarized electronic structures, including band structure and density of states, are calculated employing the GGA plus band correlated Hubbard parameter (GGA + U) scheme. The results show that density of states and magnetic moment of the pure TbNi{sub 5} compound are changed by doping. These changes are observed in the appearance of additional peaks on the spectral density of states (DOS) and in the augmentation of the total magnetic moment of TbNi{sub 3}X{sub 2} (X = Ru and Rh) intermetallic compounds. Based on the electronic structure results, the frequency dependents of optical conductivity are estimated in all the spectra and interpreted in the interband optical absorption part.},
doi = {10.1007/S10948-017-4211-5},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 2,
volume = 31,
place = {United States},
year = {2018},
month = {2}
}