Structural, electronic, magnetic and optical properties of a novel double perovskite Ba2GdRuO6

Abstract The highly successful generalized gradient approximations PBE-GGA and GGA+U were employed to study in addition to the crystal structure, the electronic, magnetic, and optical properties of the double perovskite material noted Ba2GdRuO6. For this purpose, the use of first principle calculation, which is considered a significant tool to investigate the properties of this kind of materials, could provide a better understanding of their possible potential applications. The stability of this new material of cubic form is validated by optimizing its structure, and tolerance factor. The electronic structure of Ba2GdRuO6 shows its semiconductor behavior, which provide band gaps energy values of 1.024 eV and 1.316 eV for both GGA and GGA+U approximations, respectively. The antiferromagnetic phase originated from the strong magnetization between the Gd-4 f and Ru-4d orbitals producing a magnetic moment equal to 3.99 µB. Furthermore, its optical properties exhibit a high optical conductivity of 105(W.cm)−1, an ideal band gap energy, high dielectric constants, and a strong light absorption coefficient in the visible and UV electromagnetic spectrum, making this newly designed material a promising candidate for high optoelectronic performance perovskite solar cells.&amp;#xD;</jats:p

Morceau, bout, fragment, tranche, etc (les noms de parties atypiques issues d'un processus de bris ou de découpe)

Notre étude porte sur les noms généraux de parties issues d'un processus de bris ou de découpe d'un tout concret solide tels morceau, bout, fragment, tranche, etc. Ces noms possèdent un signifié originel commun constitué de quatre traits sémantiques : concrétude, tridimensionnalité, séparation réelle, limites aléatoires ou limites programmées. Cette conjonction de traits, plus ou moins saillants, les prédispose à la polyréférence à travers certaines structures sémantico-syntaxiques. Ces noms sont atypiques au regard de la méronymie car leurs référents originels impliquent une relation lexicale "fragment"/tout non définitionnelle. Les parties séparées peuvent être décrites par rapport au tout, et non l'inverse. Elles n'existent pas en effet avant le processus de séparation. Les traits sémantiques des noms généraux de parties les spécialisent toutefois particulièrement pour la quantification approximative sous la forme dét N1de N2. Ces noms peuvent répondre à la dénomination de borneurs tri (ou bi) dimensionnels polyréférentiels. Les noms généraux de parties entrent également comme argument verbal dans une construction du type transformer X en Y pour exprimer une reconfiguration dispersante, souvent radicale. Ils sont donc au cœur du phénomène discursif des référents évolutifs dans un prédicat verbal. Par exemple, la présence du syntagme en Nparties brisées est l'un des trois paramètres qui jouent, dans les prédicats succesifs, sur la possibilité de reprise pronominale du référent du tout initial. D'une manière générale, le syntagme en Nparties séparées traduit le point de vue du locuteur qui focalise ainsi la reconfiguration dispersante du tout initialLILLE3-BU (590092101) / SudocSudocFranceF

Exploring the structural, electronic, magnetic, and magneto-optical properties of double perovskites Ca_2TMIrO_6 (TM = Fe, Co) through first principles study

This study is aimed at exploring the electronic, magnetic, and magneto-optical properties of double perovskites Ca_2FeIrO_6 and Ca_2CoIrO_6 with monoclinic structure (space group P21/c) in order to examine their potential applications in spintronic and photovoltaic devices. The calculations were done using the full-potential linearized augmented plane wave within the density functional theory. For the electronic exchange-correlation function, we used the generalized gradient approximation (GGA) and GGA+U (Hubbard potential), and spin-orbit coupling (SOC). The study showed that Ca_2FeIrO_6 and Ca_2CoIrO_6 exhibit a monoclinic structure (space group P21/c). The structure relaxation shows an antiferromagnetic behavior in both systems with a magnetic moment of about 6.00 μB for Ca_2FeIrO_6 and 4.00 μB for Ca_2CoIrO_6 by using GGA+U approximation. The results of GGA and GGA+U predict the half-metallic behavior of Ca_2FeIrO_6 and Ca_2CoIrO_6. The magneto-optical polar Kerr effect (MOKE) was examined by studying the variation of Kerr and ellipticity rotation. The Kerr rotation angle is 1.3º at 4.82 eV and -1.21º at 4.3 eV, and the ellipticity angle is -1.21º at 4.3 eV for Ca_2FeIrO_6. In the case of Ca_2CoIrO_6, the Kerr rotation angle is -1.04º at 4.05 eV; the significant Kerr rotation in both compounds may suggest the application of these materials in optoelectronics bias. The named compounds have a potential application in the field of spintronics and its devices, such as in optoelectronics technologies

Springer Nature 2021 L A T E X template First Principle Study of the Structural, Electronic, Magnetic and Magneto-optical Properties of Double Perovskites Ca 2 TMIrO 6 (TM=Fe, Co) Compounds

Abstract This study aimed to explore the electronic, magnetic, and magneto-optical properties of double perovskites Ca2FeIrO6 and Ca2CoIrO6 to examine their potential applications in spintronic and photovoltaic devices. The calculations were done using the full-potential linearized augmented plane wave within the density functional theory. For the electronic exchange-correlation function, we used the generalized gradient approximation (GGA) and GGA+U (Hubbard potential), and spin-orbit coupling (SOC). The study showed that Ca2FeIrO6 and Ca2CoIrO6 exhibit a monoclinic structure (space group P21/c). The structure relaxation shows an antiferromagnetic behavior in both systems with a magnetic moment of about 6.00 µB for Ca2FeIrO6 and 4.00 µB for Ca2CoIrO6 by using GGA+U approximation. GGA and GGA+U computations predict half-metallic behavior for both. The magneto-optical polar Kerr effect (MOKE) was examined by studying the variation of Kerr and ellipticity rotation. The Kerr rotation angle is 1.3° at 4.82 eV and −1.21° at 4.3 eV, and the ellipticity angle is −1.21° at 4.3 eV for Ca2FeIrO6. In the case of Ca2CoIrO6, the Kerr rotation angle is −1.04° at 4.05 eV; the significant Kerr rotation in both 1 Springer Nature 2021 L A T E X template Properties of the Double Perovskites Ca 2 TMIrO 6 (TM=Fe, Co) compounds may suggest the application of these materials in optoelec-tronics bias. The named compounds have the potential application in the field of spintronics and its devices, as in optoelectronics technologies.</jats:p