CALCULATION MODEL OF ENERGETIC STABILITY IN FUNCTION OF THE PRESSURE OF THE GROUND STATE PROPERTIES OF NITRIDES WHEN TRANSFORMED INTO OXIDE
We can see some results regarding the properties of the ground state of solids through experimental techniques, which are expensive and require advanced laboratories. By using computational methods, results are affordable and fast. In this light was chosen to work on computational methods, since the use of numerical programs provides a good view of investigated solid properties quickly and at lower cost. The importance of this work lies in obtaining the ground state properties of oxides and nitrides, facing pressure in order to investigate the behavior of the ground state properties. The FPLAPW method (All-Electron Full Potential Linear Augmented Plane Wave) and Generalized Gradient Approximation (GGA) were used for exchange and correlation potential in calculations. Cohesive energy calculations determine the amount of energy required to separate the atoms of the crystal structure in free atoms, thus it defines the solid stability. In this case, the most stable structure is that of since energy is 2.2723Ry. Energy of formation or enthalpy of formation is defined as the energy required forming the compound, it was noted that the compound that most requires energy for its formation is on the non-magnetic phase, i.e., the compound more difficult to be formed. The largest is the bulk modulus of NM non-magnetic phase compared between compounds verify the non-magnetic phase has always a higher bulk modulus, which ferromagnetic because as the electron spins are in same direction, we need to provide more energy to cause alliterations in the system. It was observed that the structure is not an invar alloy, since the magnetization does not decrease to zero with pressure, so there is no inversion of spins in both cases. We have shown during the paper some properties depending on pressure, such as the magnetic moment, hyperfine field and others. We conclude the discussion presenting the bands structure under pressure, taking important observations about the influence of pressure on nitride and oxide.
perovskite, nitrides, electronic structure, energy of formation, LAPW, cohesive energy, stability, oxides.