RESUMO
This study explores the nuclear magnetic shielding, chemical shifts, and the optoelectronic properties of the BiMnVO5 compound using the full-potential linearized augmented plane wave method within the generalized gradient approximation by employing the Hubbard model (GGA + U). The 209Bi and 51V chemical shifts and bandgap values of the BiMnVO5 compound in a triclinic crystal structure are found to be directly related to Hubbard potential. The relationship between the isotropic nuclear magnetic shielding σiso and chemical shift δiso is obtained with a slope of 1.0231 and - 0.00188 for 209Bi and 51V atoms, respectively. It is also observed that the bandgap, isotropic nuclear magnetic shielding, and chemical shifts increase with the change in Hubbard potentials (U) of 3, 4, 5, 6, and 7.
RESUMO
The full-potential linearized augmented plane wave (FP-LAPW) method was used for the calculation of the structural, nuclear magnetic resonance (NMR), optoelectronic, and thermoelectric properties of AgMC7H10N2 (M = Cl, Br, and I) compounds. The calculated wide band gap of AgMC7H10N2 (M = Cl, Br, and I) metal organic molecules with the density of states approach were 3.32, 3.29, and 3.10 eV, respectively. The NMR parameters are calculated for the Ag, Cl, Br, I, C, N, O, and H elements. It is found that by decreasing bandgap, the isotropic NMR chemical shielding values of Cl, Br, and I elements increase. The strong hybridization of Ag-4d, Cl-3p, Br-4p, and I-5p states are observed at the top of the valence band. The birefringence and anisotropic properties are observed in the optical spectra with high plasmon energies, and the figure of merit, ZT, of 0.98 for AgCl(C7H10N2) compound is found at 300 K. Hence, these compounds are attractive flexible metal organic molecules for optoelectronic and transport applications.
