Single Crystals of EuScCuSe 3 : Synthesis, Experimental and DFT Investigations.

EuScCuSe 3 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) Å 3 . Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe 3 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 EuScCuSe 3 in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe 3 can be assigned to indirect wide-band gap semiconductors. It exhibits the properties of a soft ferromagnet at temperatures below 2 K.