Abstract
Magnetic and electronic properties of LiVOPO4 and VOPO4 cathodes have been studied using ab initio calculations, high temperature series expansions (HTSEs) calculations and Monte Carlo simulations (MCSs). Self-consistent ab initio calculations, based on Density Functional Theory approach (DFT) and using Full Potential Linear Augmented Plane Wave (FLAPW) method, were performed to investigate both electronic and magnetic properties of the LiVOPO4. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent V plans. Magnetic moments considered to lie along (010) axes are computed. Average equilibrium voltage over a full cycle ([Formula: see text]) of the LiVOPO4, battery have been estimated. Computed magnetic moments are used as input for HTSEs to compute other magnetic parameters using the mean field theory, MCSs and HTSEs. The obtained results by HTSEs and MCSs are comparable with experiments results.
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