Single Crystals of EuScCuSe3: Synthesis, Experimental and DFT Investigations

Abstract

EuScCuSe3 was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b = 13.2776(9) Å, c = 10.1728(7) Å, V = 538.70(7) Å3. Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe3 in the experimentally obtained Cmcm and the previously proposed Pnma space groups. It was shown that analysis of elastic properties as Raman and infrared spectroscopy are powerless for this particular task. The instability of EuScCuSe3 in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe3 can be assigned to indirect wide-band gap semiconductors. It exhibits the properties of a soft ferromagnet at temperatures below 2 K.

Experimental and Theoretical Insights on the Structural, Electronic, and Magnetic Properties of the Quaternary Selenides EuPrCuSe3 and EuNdCuSe3

“… 7 − 19 For quaternary europium chalcogenides EuLnCuCh 3 (Ch = S, Se), it has been suggested that if the magnetic moment of the Ln 3+ ion is significantly less than the magnetic moment of the Eu 2+ ion, the compound will be ferromagnetic, and if the magnetic moment of the Ln 3+ ion is equal to or greater than that of the ion Eu 2+ , the compound exhibits ferrimagnetic properties. 20 − 24 Chalcogenides EuLnCuCh 3 (Ch = S, Se, Te), containing nonmagnetic ions Ln 3+ = La 3+ , Y 3+ , Lu 3+ and Sc 3+ , exhibit exclusively ferromagnetic ordering of the Eu 2+ moments with the ground state 8S 7/2 at 2.4–6.4 K. 12 , 13 , 20 , 22 , 23 However, chalcogenides with magnetic ions Ln 3+ = Ce 3+ –Sm 3+ and Gd 3+ –Yb 3+ exhibit both ferro- and ferrimagnetic behavior at 1.7–4.3 K and 4.5–6.2 K, respectively. 12 , 13 , 20 − 22 , 25 In the L- 12 and N-type ferrimagnets, according to the Néel classification, 26 the effect of negative magnetization was discovered.…”

“… 20 − 24 Chalcogenides EuLnCuCh 3 (Ch = S, Se, Te), containing nonmagnetic ions Ln 3+ = La 3+ , Y 3+ , Lu 3+ and Sc 3+ , exhibit exclusively ferromagnetic ordering of the Eu 2+ moments with the ground state 8S 7/2 at 2.4–6.4 K. 12 , 13 , 20 , 22 , 23 However, chalcogenides with magnetic ions Ln 3+ = Ce 3+ –Sm 3+ and Gd 3+ –Yb 3+ exhibit both ferro- and ferrimagnetic behavior at 1.7–4.3 K and 4.5–6.2 K, respectively. 12 , 13 , 20 − 22 , 25 In the L- 12 and N-type ferrimagnets, according to the Néel classification, 26 the effect of negative magnetization was discovered. 21 In EuPrCuSe 3 and EuNdCuSe 3 , the effective magnetic moments of Pr 3+ (3.58 μB) and Nd 3+ (3.62 μB) 20 are significantly lower than that of the Eu 2+ ion (7.94 μB), which suggests the presence of a ferromagnetic transition in these compounds.…”