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

Journal Article · Thu Feb 15 00:00:00 EST 2018 · Journal of Superconductivity and Novel Magnetism

DOI:https://doi.org/10.1007/S10948-017-4211-5· OSTI ID:22782492

Baltach, Hadj ^[1]; Mouchaal, Younes ^[2]

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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)

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.

• OSTI ID: 22782492
• Journal Information: Journal of Superconductivity and Novel Magnetism, Vol. 31, 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); ISSN 1557-1939
• Country of Publication: United States
• Language: English

Related Subjects

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