A study of the structural, thermodynamic, magnetic, and optoelectronic properties of the Dy2Be2GeO7 complex oxide via ab initio methods

Technological development cannot take place without a deep knowledge of materials and their physical properties. Complex oxides constitute a family of materials characterized by specific characteristics prompting them for potential technological applications. The results of a theoretical study related to the structural, thermodynamic, electronic, optical, and magnetic properties of the Dy2Be2GeO7 complex oxide are presented. The current study is accomplished using the Full Potential (FP) Linearized (L) Augmented Plane Wave Plus Local Orbitals (APW + lo) formalism as incorporated in the WIEN2k computational code in the density functional theory framework. To approximate the exchange and correlation effects, the PBE-GGA formalism of the generalized gradient approximation is used. Furthermore, Tran-Blaha modified Becke-Johnson potential is used to better describe the electronic structure. The equilibrium structural parameters are in good agreement with the corresponding measured data reported in the literature. The thermodynamic properties of the title compounds are explored via the quasi-harmonic approximation over temperature and pressure ranges from 0 to 700 K and 0 to 10 GPa, respectively. The electronic properties are determined with spin-polarized inclusions. Finally, the optical properties are examined with a detailed discussion of different optical parameters, including dielectric function, absorption coefficient, optical conductivity, reflectivity, and refractive index spectra. The Dy2Be2GeO7 complex oxide with a non-centrosymmetric tetragonal structure shows a negative birefringent, therefore it is a possible candidate for applying to the birefringent field and nonlinear optical process. To our best knowledge, the current study is the first effort to explore the physical characteristics of the considered complex oxide.

Automated summary

This article presents a theoretical study on the properties of the Dy2Be2GeO7 complex oxide, including its structural, thermodynamic, electronic, optical, and magnetic characteristics. The study uses computational methods and density functional theory, and provides valuable insights into the physical properties of this complex oxide.