Gd(Co1-xGax)2: Synthesis, crystal structures, and investigation of structural transformations and magnetic properties

Date
2018-08-01
Authors
Yuan, Fang
Toombs, Asa
Miller, Gordon
Mozharivskyj, Yurij
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Ames Laboratory
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Chemistry
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Abstract

Gd(Co1-xGax)2 (x = 0, 1/6, 1/3, 1/2, 2/3, 5/6, and 1) phases were synthesized by arc melting the constituent elements and subsequent annealing. The samples were characterized by powder and single crystal X-ray diffraction, magnetic measurements, and electronic structure calculations. An interesting structural sequence was obtained: cubic MgCu2-type structure for x = 0 and 1/6; MgZn2-type structure for x = 1/3; orthorhombic SrMgSi-type structure for x = ½; orthorhombic CeCu2-type structure for x = 2/3; hexagonal AlB2-type structure for x = 5/6 and 1. Tight-binding linear-muffin-tin orbital (TB-LMTO) calculations were performed on GdCo2, GdCoGa, and GdGa2 to trace the origin of their structural transformations, which appear to be driven by the changes in the valence electron count (VEC). In addition, some conclusions of these fully stoichiometric compounds were obtained from the rigid band model. GdGa2 (x = 1) is antiferromagnetic, while the other ones are either ferrimagnetic or ferromagnetic. TC of Gd(Co1-xGax)2 decreases monotonically with the increasing Ga content, suggesting that promising room temperature (RT) magnetocaloric materials could be obtained between x = 1/6 and x = 1/3.

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This is a manuscript of an article published as Yuan, Fang, Asa Toombs, Gordon J. Miller, and Yurij Mozharivskyj. "Gd (Co1-xGax) 2: Synthesis, crystal structures, and investigation of structural transformations and magnetic properties." Journal of Solid State Chemistry 264 (2018): 68-76. DOI: 10.1016/j.jssc.2018.05.009. Posted with permission.

Keywords
Pesudo-binary phases, X-ray diffraction, Crystal structures, Magnetic properties, Electronic structure calculations
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