Synthesis, characterization and physical properties of high quality MgV2O6 crystals by solid-state reaction and ab-initio methods

• Published in: Journal of alloys and compounds 2019-08, Vol.797, p.630-639
• Main Authors: Rahman, Md. Atikur, Sarker, Md. Abdur Razzaque
• Format: Article
• Language: English
• Subjects: Crystallization; Crystals; Density functional theory; Elastic; Elastic properties; Electrical resistivity; Electronic and optical properties; Grain size; Impedance; Lattice parameters; Mechanical properties; Monoclinic MgV2O6; Optical properties; Physical properties; SEM and FTIR analysis; Solar heating; Solid state; Solid-state reaction and ab-initio routes; X ray powder diffraction; X-ray diffraction
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2019.05.081

High quality polycrystalline MgV2O6 crystal has been prepared at 800 °C using the solid state reaction method. TGA/DTA, XRD, FTIR, SEM and impedance analyzer were used to confirm phase formation and to prepare product. The powder X-ray diffraction data could be indexed on monoclinic structure of MgV2O6 with space group C2/m (No.12), (JCPDS PDF#, No. 34–0013) and lattice parameters: a = 9.279 Å, b = 3.502 Å, c = 6.731 Å, and β = 111.77°. The SEM analysis showed that the product is well-crystallized and consists of large grain size of about 1–2 μm. The experimental electronic properties of the prepared product were carried out by impedance analyzer with oscillating voltage of 500 mV. The resistivity measurement reveals the semiconducting characteristics of MgV2O6. Density functional theory (DFT) based calculations have also employed to investigate the structural, elastic, electronic and optical properties of MgV2O6. The optimized lattice parameters are in good accord with our experimental data. The analysis of the electronic band structure and density of states indicate the semiconducting nature of this compound which is also evident from the resistivity measurement. The study of the mechanical properties reveals MgV2O6 is stable in nature and show ductile and anisotropic characteristics. The study of reflectivity ensures that MgV2O6 could be used as a coating material to reduce solar heating up to ∼14 eV. •Solid sate reaction and ab-initio methods.•Synthesis of MgV2O6 and investigation of various physical properties.•X-ray diffraction, DTa/TG, FTIR, SEM and Impedance analysis.•Electric, elastic, and optical properties.