First-principles Calculations of Structural, Magnetic Electronic and Optical Properties of Rare-earth Metals TbX (X=N, O, S, Se)

Journal Article · Fri Dec 15 00:00:00 EST 2017 · Journal of Superconductivity and Novel Magnetism

DOI:https://doi.org/10.1007/S10948-017-4130-5· OSTI ID:22771750

Hasni, Leila; Ameri, Mohammed; Bensaid, Djillali ^[1]; Ameri, Ibrahim ^[2]; Mesbah, Smain ^[1]; Al-Douri, Yarub ^[2]; Coutinho, José ^[3]

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1. University of Djillali Liabes, Laboratory Physico-chemistry of Advanced Materials (Algeria)
2. University of Sidi-Bel-Abbes, Physics Department, Faculty of Science (Algeria)
3. University of Aveiro Campus Santiago (Portugal)

The structural, magnetic, electronic and optical properties of Terbium-based binaries (TbX) (X = N, O, S and Se) in two cubic structures NaCl and CsCl have been investigated. This study is carried out by Full-Potential linearized Muffin-Tin orbitals (FP-LMTO) method in the framework of the functional theory of density (DFT) implemented in the lmtart code. The presence of f-state electrons in these induced high-correlation materials led us to study these systems using local density approximation (LDA) for the paramagnetic state and spin local density approximation (LSDA) for the ferromagnetic state within two cubic structures. We have demonstrated that these binaries are stable in the ferromagnetic state in the cubic phase of NaCl, which allows us to deduce the magnetic moments of these components. From the electronic band structures and density states, we have concluded that TbX (X = N, O, S and Se) are metallic in the NaCl phase. The results obtained in this work show that the theoretical parameters of the ground state, structure of the bands, density of the states (DOS) and optical properties agree well with other available theoretical and experimental data.

• OSTI ID: 22771750
• Journal Information: Journal of Superconductivity and Novel Magnetism, Vol. 30, Issue 12; Other Information: Copyright (c) 2017 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media New York; 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
BINARY ALLOY SYSTEMS
CESIUM CHLORIDES
CUBIC LATTICES
DENSITY
ELECTRONS
EXPERIMENTAL DATA
F STATES
GROUND STATES
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
MUFFIN-TIN POTENTIAL
OPTICAL PROPERTIES
PARAMAGNETISM
SODIUM CHLORIDES
SPIN
TERBIUM BASE ALLOYS