Prediction of novel magnetic materials

Discovery of new magnetic materials is a big challenge to modern material science. In this presentation, we attempt to report our results in the discovery of new hard magnetic materials candidate, with no rare earth elements in their chemical formula. Besides this, we also investigated the effect of electron correlation on the thermodynamic stability of materials by means of DFT calculation. To predict hard magnet, We utilized the state of art algorithm, USPEX, and then we used the micro-magnet model to compute hard magnetic properties of predicted materials. Searches were performed at zero pressure using GGA and GGA+U (to account for correlation effects). Successfully, we predicted new hard magnet candidates, with a perfect agreement between predicted crystal structure and experimental data, but the magnetic properties yet to be confirmed experimentally.