First-Principle Investigation of La0.7Ba0.3Mn(1-x)FexO3 Structural Properties Using CASTEP

Sitti Ahmiatri Saptari (Department of Physics, UIN Syarif Hidayatullah, Jakarta)
Sarah Aulia (Department of Physics, UIN Syarif Hidayatullah, Jakarta)
Ryan Rizaldy (Department of Physics, UIN Syarif Hidayatullah, Jakarta)
Anugrah Azhar (Department of Physics and Astronomy, The University of Manchester, Oxford Road, Manchester)

INDONESIAN JOURNAL OF APPLIED PHYSICS
Vol 13, No 2 (2023): October

We conducted first-principles Density Functional Theory (DFT) calculations using the CASTEP software package to investigate the crystal structure and mechanical properties of Fe3+-doped La0.7Ba0.3MnO3 material at the Mn3+ site, with doping concentrations ranging up to 50%. Through geometry optimization, we simulated the X-ray diffraction (XRD) pattern. We observed that the doping of Fe did not result in a shift in the peak positions of the diffraction pattern. However, it led to an increase in intensity at the [012] peak and the splitting of peaks [104] and [110]. Regarding the mechanical properties, we examined the elastic constants and observed a reduction in the Bulk, Shear, and Young's modulus values. The Shear and Bulk modulus and Poisson's ratio indicated that La0.7Ba0.3Mn(1-x)FexO3 becomes less ductile with increased Fe3+ doping content. Furthermore, we performed calculations for the Debye temperature, which revealed a decrease in the thermal conductivity of the La0.7Ba0.3Mn(1-x)FexO3 material.