Simulation of the physical properties of BaMnxMo1-xO3 (x=0, 0.5, 1) perovskite compound using density functional theory and Hubbard’s correction

Abstract

In this paper, we have simulated the physical properties of BaMnxMo1-xO3 (x=0, 0.5, 1) perovskite compound by the density functional theory and Hubbard model, using the Espersso code. To calculate the exchange-correlation potential in the Kohn Sham equations, the generalized gradient approximation (GGA) has been used.  Also, because the calculated results indicate that U parameter plays a vital role in determining the electronic characterization in our compound, we have repeated our calculations using the LDA+U instead of the GGA approximation. In both GGA and LDA+U approximations, we have studied the ferromagnetic state of the cubic phase of BaMnxMo1-xO3 (x=0, 0.5, 1) compound. Then, we have investigated the behaviour of the Lattice Parameter, Cohesive Energy, Total Magnetization and Bulk Module of the corresponding compound for the different values of x. After that, by fitting our results using the second order polynomial function, we have studied the reasons for the deviation from  Vegard’s law for each parameter.

Keywords

• perovskite
• density functional theory
• Hubbard model
• Vigard's law