Cálculos de primeros principios de energía total: determinación de parámetros de celda en estado de Equilibrio

Abstract

The present paper establishes the theoretical study of the electronic and structural properties for iron borate FeBO3, Al Alumunio and sodium chloride NaCl, performing calculations of first principles, using the theory of functional density (DFT) and the method of flat waves. To represent the effects, approximations were used to represent the exchange and correlation interactions, using the local density approximation (LDA) with the Hubbard correction (LDA + U) for iron borate; implemented a code of the Quantum Espresso package. It was found that the equilibrium state structure of the FeBO3 cell is for the Pz-type pseudopotential. Analyzing in detail the structure of bands and the density of states, evidencing a high correlation for Fe in the orbital d.