First Principle Determination Of Electronic Structures Of Bimno3 Using Hubbard U Correction

In this research work the electronic structure properties and lattice instability of BiMnO3 arernexamined by employing first principle DFT based techniques. First we perform arnpseudopotential calculation using general gradient approximation without Hubbard U. Therncalculations are further extended adding U term to observe near effects to the Fermi. We alsornexamine phonon dispersion for simple cubic ferromagnetic phase. Results for phonon showrnclear lattice instability to the off centered displacement driven by strong covalent bondingrnbetween Bi (6p) and O (2p) states. The entire work is carried out using Quantum-ESPRESSO.rnSome of our results are quite new and some matches with other recent findings.

Get Full Work

Report copyright infringement or plagiarism