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Experimental and Theoretical Study on the Nonmagnetic Li/Mg Cosubstitution in the Gd 5- x (Li/Mg) x Ge 4 ( x = 1.04, 1.17, 1.53) System

Nam, Gnu ; Jeong, Jiwon ; Ahn, Kyunghan ; Miller, Gordon J ; You, Tae-Soo

Inorganic chemistry, 2022-03, Vol.61 (10), p.4459-4467 [Periódico revisado por pares]

United States

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  • Título:
    Experimental and Theoretical Study on the Nonmagnetic Li/Mg Cosubstitution in the Gd 5- x (Li/Mg) x Ge 4 ( x = 1.04, 1.17, 1.53) System
  • Autor: Nam, Gnu ; Jeong, Jiwon ; Ahn, Kyunghan ; Miller, Gordon J ; You, Tae-Soo
  • É parte de: Inorganic chemistry, 2022-03, Vol.61 (10), p.4459-4467
  • Descrição: Three Li- and Mg-cosubstituted compounds in the Gd (Li/Mg) Ge ( = 1.04(2), 1.17(2), 1.53(2)) system have been successfully prepared by conventional high-temperature reactions. According to powder and single-crystal X-ray diffraction analyses, all three compounds adopt a Gd Si -type phase with the orthorhombic space group (Pearson code o 16, = 4) and six crystallographically independent atomic sites. The crystal structure can be described as a combination of two-dimensional Mo FeB -type [Gd (Li/Mg)Ge ] layers and [Ge ] dimers. Interestingly, as 64% of Li and 26% of Gd at the RE3 and RE2 sites, respectively, were exclusively substituted by Mg in Gd Li Mg Ge , the lattice parameter was selectively shortened as a result of the RE3-Ge1 bond shrinkage in comparison to that in Gd LiGe , while lattice parameters and remained nearly intact. A series of theoretical calculations using the tight-binding linear muffin-tin orbital (TB-LMTO) method indicated that the reduction of the particular RE3-Ge1 bond distance in the title compounds could also be explained by an optimization of bonding based on the corresponding RE3-Ge1 crystal orbital Hamilton population (COHP) curve. Moreover, the specific site preference of Mg for the RE3 site was supported by both size-factor as well as electronic-factor criteria on the basis of the smallest atomic size and the highest electronegativity of Mg among the three cations. Therefore, the overall electronic structure was further interrogated by a density of states (DOS) analysis. The influence of nonmagnetic Li/Mg cosubstitution for the magnetic Gd atoms in the title Gd (Li/Mg) Ge system on the magnetic characteristics was also thoroughly studied by isofield magnetization at 100 Oe and 10 kOe and isothermal magnetization measurements at 4 K using two of the title compounds: Gd Li Mg Ge and Gd Li Mg Ge .
  • Editor: United States
  • Idioma: Inglês
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