The ground states properties and the spin effect on the cubic and hexagonal perovskite manganese oxide BaMnO3: GGA+U calculation

Particularly interesting as candidates to technological applications are the manganese perovskites with AMnO3 formula. Their magnetic structure was described as resulting from a particular ordering of the occupied d orbitals which possess. This reflects my understanding of the structural, electronic and magnetic phenomena, which is well established only in the limit where the systems show localized or itinerant electron behavior. In general, the perovskites of ABO3-type are well known with their (anti)ferroelectric, piezoelectric and (anti)ferromagnetism properties applied in considerable technological investigations. In my paper, I studied the ground states properties of the BaMnO3 perovskite oxide. My structural properties are given using LSDA, GGA, LSDA+U and GGA+U in the aim to introduce the exchange correlation potential. In the following paper, I use the GGA+U on the electronic and magnetic properties calculation. I show in my study the density of states, the band structures and also the charge density figures. My results such as lattice parameter, bulk modulus and its pressure derivative agree very well with available theoretical works and experimental data. I discuss the magnetic moment and the U-Hubbard effect introduced by LSDA+U and GGA+U on my results given in this paper.

Research highlights
► I examine the structural electronic and magnetic properties of the BaMnO3 perovskite oxide within the GGA+U.
► I study different magnetic configurations of BaMnO3 to indicate that it exhibits the G-AFM behavior.
► I conclude that BaMnO3 is G-AFM.
► I confirm that the GGA+U is an accurate approximation than others such as LDA, GGA and LSDA+U.
► The introduction of U-Hubbard term has extensively influenced the obtained results.