Magnetic and thermoelectric properties of three different atomic ratio of Bi/Mn in BiMn2O5: DFT approach

• FPLAPW method used for calculating the electronic Structure.
• The band structure shows that the calculated compounds are half metallic.
• The magnetic properties have been calculated.
• Thermoelectric properties were also calculated using Boltzmann theory.
• Calculated power factor shows that sample B are good thermoelectric material.

Electronic structure and magnetic properties of the three different samples of BiMn2O5BiMn2O5, are calculated using the density functional theory (DFT). These samples have different Bi/MnBi/Mn concentration. For simplicity, we suggest to call them as A, B and C. The calculated band structures show half metallicity for all samples, and possess 100% spin polarization at the Fermi level. The spin up/down density of states are calculated using Engel–Vosko generalized gradient approximation (EV-GGA). We have discussed the effect of Mn magnetic moment (μBμB) on the electronic and magnetic properties of the entire samples. The temperature dependent thermoelectric properties like electrical and thermal conductivity, Seebeck coefficient and power factor are also calculated, employing the Boltzmann transport theory under the BoltzTraP code. Our results indicated that these properties are strongly dependent on Bi/MnBi/Mn concentration.