Investigation of electronic, optical and thermoelectric properties of perovskite BaTMO3 (TM=Zr, Hf): First principles calculations

Ab Initio Investigation of the Structural, Elastic, Dynamic, Electronic, and Magnetic Properties of Cubic Perovskite CeCrO3

“…Rare-earth and transition metal-based perovskites remain the focus of various theoretical as well as experimental inquiries. − Shukla et al conducted a study on CeCrO 3 nanocrystals, where they synthesized and investigated their properties. They observed that CeCrO 3 exhibits antiferromagnetic behavior and possesses an optical gap in the visible-light range .…”

“…Furthermore, the spin-flip phenomenon evoked by the Zeeman energy concerning entire magnetic moments is responsible for the reversal of external magnetic field magnetization in CeCrO 3 . Additionally, optical transitions in oxygen p states and transition metal d-states have a major influence on the electronic parameters of Ba­(Zr, Hf)­O 3 perovskites . Rashid et al inspected structural, magnetic, and electronic aspects of perovskite CeCrO 3 .…”

“…Additionally, optical transitions in oxygen p states and transition metal d-states have a major influence on the electronic parameters of Ba(Zr, Hf)O 3 perovskites. 5 Rashid et al inspected structural, magnetic, and electronic aspects of perovskite CeCrO 3 . 6 Their conclusion suggests that the compound exhibits a half-metallic ferromagnetic nature with a total magnetic moment of 4 μ B .…”

Pressure-dependent physical properties of cesium–niobium oxide: a comprehensive study

“…23 Perovskites materials have a very rich history of being investigated for thermoelectric applications, and several renowned research groups have recently attempted to study their thermoelectric responses. [24][25][26] Cubic perovskites are of particular interest due to their unique electronic band structure near the Fermi level (E F ), which is primarily composed of d orbitals of a transition metal (TM) and the 2p orbitals of oxygen. The combination of octahedral TMd and O-2p orbitals causes the TM-d orbitals to split into two subsets: the doubly degenerate e g orbitals and the triply degenerate t 2g orbitals.…”