Perovskite oxides MRuO 3 (M = Sr, Ca and Ba): Structural distortion, electronic and magnetic properties with GGA and GGA-modified Becke–Johnson approaches

Predictive study of ferromagnetism and antiferromagnetism coexistence in Ba1-xGdxRuO3 induced by Gd-doping

“…These materials adopt different structures (Cubic (Pm-3m), Four-Layered hexagonal 4H (P63/mmc), and two-Layered Hexagonal (2H) (P63/mmc), orthorhombic (Pnma) as given in Ref. [15]. This work has proved that only BaRuO 3 oxide stabilized in the (2H) phase and showed a ferromagnetic role.…”

“…We note that in our last work [17], the orthorhombic GdRuO 3 (Pnma space group) is considered to be a wideband gap semiconductor, for this oxide the A-AFM phase is more stable than others (FM, C-AFM, and G-AFM). The cubic BaRu0 3 oxide (Pm3m space group) is found to be Ferromagnetic (FM) in different scientific works (experimental and theoretical) [15]: Y. J. Song et al, [19] and J.…”

“…In this work, we are interested in the BaRuO 3 polytype known for its adoption to different crystal structures. These structures can be hexagonal-4H [9,10], hexagonal-6H [11], hexagonal-10H [12], rhombohedral-9R [13] or cubic Pm-3m [14,15]. We are interested also in the ortho-perovskite GdRuO 3 that it adopts an orthorhombic structure with space group Pnma [16].…”

Electro-Magnetic Behavior of Highly Correlated Fluorides KFeF3, KCoF3and KNiF3: A ComparativeAb-initioStudy of Cation Effect

“…Perovskite originally referred to a mineral calcium titanium oxide, CaTiO 3 , discovered by Gustav Rose, a German mineralogist and later named after a Russian mineralogist count Lev Aleksevich Perovski. Since then, the ideal cubic phase is investigated in different materials [1][2][3][4][5][6], with the similar crystal structure and stoichiometry as of CaTiO 3 , that is, ABX 3 , where A is monovalent metallic cation, B is divalent metallic cation, a transition metal and X is a nonmetallic anion (halide). However, for O 2 − anions, A and B are divalent and tetravalent cations, respectively.…”

Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF3, NaFeF3, and RbFeF3 Fluorides: GGA vs GGA+U and TB-mBj Approaches

“…They are very promising because they attracted much attention due to their physical properties in different field: optical properties [8], Semiconducting [9], Ferroelectricity [10], (anti)-ferromagnetism, magnetoresistance [11,12], and many others technological applications [13][14][15][16][17]. Fluoro-perovskites (Fluorides) ABF 3 doped with Mn 2+ show unique photo and thermo stimulated luminescence [18,19], Dielectric [18,20], optical [18,21], Mechano-lumescente, thermos power [18,22], piezoelectric, laser source, catalytic and magnetoresistance properties, solid-state fuel cell, oxygen membranes [23,24]. Crystals with ABF 3 have been a subject of immense interest also due to high temperature proton conductors with the possibility of applications in fuel cells or hydrogen sensors, crystal field [25,26].…”