Theoretical Investigation of Half-Metallic Ferromagnetism in Sodium-Based Fluoro-perovskite NaXF3 (X = V, Co)

Deformation of NaCoF<sub>3</sub> perovskite and post-perovskite up to 30 GPa and 1013 K: implications for plastic deformation and transformation mechanism

“…The MAUD fit requires an input value of the shear modulus, which is unknown for NaCoF 3 perovskite and post-perovskite at high temperature. In view of that limitation we use a constant value of G = 44 GPa, extracted from first-principles calculations on a cubic NaCoF 3 perovskite at zero pressure and temperature (Chenine et al, 2018). The t/G values are then recalculated from the fitted t and the fixed G values.…”

The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF3 (M = Mn, Fe, Co, Ni, Cu) perovskites

“…The top right map shows the difference between the periodic charge density and the superposition of spherical ionic charge densities, obtained with the same basis set used for the bulk. As the Mn atoms in the solid are d 5 , and approximately spherical, the difference map on the Mn ions might be expected to be roughly spherical. However, the short range repulsion (Pauli repulsion) between the Mn and the F ions in the solid shrinks the charge density of both ions along the Mn-F directions.…”

“…This is the case, just to cite a few examples published in the last 10 years, of the papers by Hayat et al 1 and Murtaza et al 2 in 2014, and by Miloud et al 3 in 2015, devoted to Mn, Fe, Co, and Ni in the first two, and to V, Mn, Fe, and Co in the last one. Also the very recent papers by Erum and Iqbal 4 in 2017, by Chenine et al 5 in 2018, by Rachid 6 in 2019, devoted to KVF 3 , NaVF 3 and RbVF 3 , are considered. In these papers only the ferromagnetic (FM) and the non-magnetic (NM) solutions are considered, and the magnetism is discussed looking at the DOS and band structure only.…”

Microwave-assisted synthesis of defective Ca1−xAgxTi1−yCoyO3 with high photoelectrocatalytic activity for organic pollutant removal from water

“…First-principles calculations within the framework of density functional theory (DFT) were carried out in the VASP code. 21,22 The generalized gradient approximation (GGA) 23 of Perdew, Burke and Ernzerh (PBE) of a functional 24 was introduced to study the electron exchange and correlation. The cutoff energy for the plane-wave basis was set at 450 eV.…”