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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.

SUBMITTER: Grigoriev MV

PROVIDER: S-EPMC9962736 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature

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Single Crystals of EuScCuSe3: Synthesis, Experimental and DFT Investigations.

Grigoriev Maxim V MV Ruseikina Anna V AV Chernyshev Vladimir A VA Oreshonkov Aleksandr S AS Garmonov Alexander A AA Molokeev Maxim S MS Locke Ralf J C RJC Elyshev Andrey V AV Schleid Thomas T

Materials (Basel, Switzerland) 20230213 4

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</ ...[more]

PMID: 36837184

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Project description:Here we present a detailed ab initio study of two experimentally synthesized bismuth niobate BiNbO4 (BNO) polymorphs within the framework of density functional theory (DFT). We synthesized orthorhombic α-BNO and triclinic β-BNO using a solid-state reaction technique. The underlying Pnna and P1̄ crystal symmetries along with their respective phase purity have been confirmed from Rietveld refinement of the powdered X-ray diffraction measurements in combination with generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) based DFT simulations. The scanning electron micrographs revealed average grain sizes to be 500 nm and 1 μm for α-BNO and β-BNO respectively. The energy-dispersive X-ray spectroscopy identified the Bi, Nb, and O with proper stoichiometry. The phase purity of the as-synthesized samples was further confirmed by comparing the local density approximation (LDA) norm-conserving pseudo-potential based DFT-simulated Raman peaks with that of experimentally measured ones. The relevant bond vibrations detected in Fourier transform infrared spectroscopy were matched with GGA-PBE derived phonon density of states simulation for both polymorphs. The structural stability and the charge dynamics of the polymorphs were verified from elastic stress and born charge tensor simulations respectively. The dynamical stability of the α-BNO was confirmed from phonon band structure simulation using density functional perturbation theory with Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. The electronic band gaps of 3.08 and 3.36 eV for α-BNO and β-BNO measured from UV-Vis diffuse reflectance measurements were matched with the sophisticated HSE06 band structure simulation by adjusting the Hartree-Fock exchange parameter. Both GGA-PBE and HSE06 functional were used to simulate complex dielectric function and its derivatives with the help of Fermi's golden rule to define the optical properties in the linear regime. All these may have provided a rigorous theoretical analysis for the experimentally synthesized α-BNO and β-BNO polymorphs.

Dataset Information

Single Crystals of EuScCuSe₃: Synthesis, Experimental and DFT Investigations.

Publications

Single Crystals of EuScCuSe<sub>3</sub>: Synthesis, Experimental and DFT Investigations.

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