Abstract
First principles density functional theory is used to study the physical properties of LaMnO3 in its orthorhombic (Pnma), cubic (Pm-3m) and rhombohedral (R-3c) phases, using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2k code. The exchange-correlation potential was treated with the WC-GGA + U approximation (where U is the Hubbard Coulomb energy term) for the calculation of the structural, electronic and magnetic properties, whereas the Tran-Blaha modified Beck-Johnson (TB-mBJ) potential is applied for the calculation of the electronic properties. We also used the ABINIT code to calculate mechanical properties. Our structural, electronic and magnetic calculations obtained are in good agreement with experimental ones. At equilibrium, spin polarization of the orthorhombic phase of LaMnO3 compound is antiferromagnetic (AFM) and we predict the ferromagnetic phase of the compound LaMnO3 to be half-metal with spin polarization of 100%. In addition, the bonding nature reveals a mixture of covalent and ionic bonding character. The ductility and brittleness are explored from mechanical properties, such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson coefficient, B/G ratio and anisotropy ratio, and our obtained values indicate that LaMnO3 is a ductile and anisotropic material in the three phases. We have also investigated the elastic wave velocity and Debye temperature to collect more information on mechanical stability.
Published Version
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