ImpactU Versión 3.11.2 Última actualización: Interfaz de Usuario: 16/10/2025 Base de Datos: 29/08/2025 Hecho en Colombia
Propiedades Estructurales Y Electrónicas Mediante Primeros Principios Del Sistema BiGdO3 Structural and Electronic Properties by Means of First-Principles of System BiGdO 3
The full potential linearized plane wave (FP-LAPW) method and the generalized gradient aproximation (GGA) were performed in the framework of density functional th eory (DFT) by calculating the structural and electr onic properties of BiGdO 3 with cubic structure and symmetry group pm-3m and lattice parameter a = 8.2836 Bohr. The cohesion energy was deduced as a function of the lattice constant. A plot of energy as a function of volume is given and this is adjusted by means of Murnaghan equation thus determining the bulk modulus which is derived as a function of pressu re. In addition we have optimized the lattice constant value. In th is study of electronics characteristics the curves of energy as a function of wave number and density of states (dos) with spi n is determined.