First Principle Determination of Electronic Structures of Bimno3 Using Hubbard U Correction
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Date
2009-06
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Addis Ababa Universty
Abstract
In this research work the electronic structure properties and lattice instability of BiMnO3 are
examined by employing first principle DFT based techniques. First we perform a
pseudopotential calculation using general gradient approximation without Hubbard U. The
calculations are further extended adding U term to observe near effects to the Fermi. We also
examine phonon dispersion for simple cubic ferromagnetic phase. Results for phonon show
clear lattice instability to the off centered displacement driven by strong covalent bonding
between Bi (6p) and O (2p) states. The entire work is carried out using Quantum-ESPRESSO.
Some of our results are quite new and some matches with other recent findings.
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Bimno3