Investigations of the structural, magnetic, mechanical, electronic and ferroelectric properties of Mn2MnWO6 double corundum oxide

Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study

“…Additionally, we incorporated the DFT+U approach of Dudarev et al [45] to account for the electroncorrelation effects. We test the system with different values of Hubbard's U-potential to adjust Zn 3d-orbital, which includes the impact of on-site Coulombic interactions [46][47][48][49][50]. Thereafter, we optimized the U-value at 4.0 eV and applied it to the system to investigate their effect.…”