Insight into structural, elastic, optoelectronic, magnetic, and thermoelectric properties of the double perovskite compound Pb2FeTaO6: First principle study

A theoretical study of new polar and magnetic double perovskites for photovoltaic applications

“…In that light, we considered three different crystal structures of cubic (space group Pm 3̄ m , a = 8.09), tetragonal (space group I 4/ m ; a = b = 5.50, c = 8.00), and monoclinic (space group P 21/ n ; a = 5.43, b = 5.74, c = 7.90; 85.59, 90.00, and 90.00), leaning on literature reports for similar double perovskites. 30–32 After performing structural optimizations, including atomic positions and lattice parameters, we found that the considered monoclinic structure yields lower total energy than the tetragonal and cubic structures. The calculated structural parameters listed in Table 1 indicate that after optimization, the symmetry is further decreased to triclinic symmetry.…”

<i>Ab Initio</i> Study of the Physical Properties of Cs-Based Double Perovskites Cs2AX6 (A = Ge, Mn; X = Cl, I)

“…Magnetic properties of the studied double perovskite were investigated due to the advantages, uses, and importance of magnetic materials. Magnetic interaction plays an essential and important role in modern technological appliances [48][49][50]. Total magnetic moment results for the studied double perovskite material Cs 2 MnX 6 (X = Cl, I) using GGA-PBE and PBESol were depicted in Table III.…”

“…These magnetic characteristics suggest the compound's potential applications in various fields. This versatility makes it suitable for applications such as computer memories, spintronics, sensors, transformer cores, and microwave components utilizing artificial ferrimagnetic elements for magnetic polarization, among others [48][49][50][51].…”

“…Employing the Voigt-Reuss-Hill approximations, as outlined in ( 9) and (10), values of key elastic moduli [28], including the bulk modulus (B), Young's modulus (Y ), and shear modulus (G) for Cs 2 AX 6 (A = Ge, Mn; X = Cl, I) double perovskite material using both GGA-PBE and PBESol were computed, as presented in Table IV. Young's modulus (Y ) is a vital mechanical parameter that reflects a material's stiffness; it is defined as the ratio of tensile stress to tensile strain [29,48]. A higher value of Young's modulus indicates increased stiffness.…”