We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Onset of Antiferromagnetic Insulator‐to‐Ferromagnetic Half Metal‐to‐Antiferromagnetic Metal Transitions in La<sub>1−x</sub>Ca<sub>x</sub>CrO<sub>3</sub> and their Microscopic Origin.
- Authors
Swami, Jeel; Dixit, Ambesh; Tiwari, Brajesh
- Abstract
The magnetic ground state of LaCrO3 and CaCrO3 solid solution is investigated in the complete miscibility range, that is, La1−xCaxCrO3 with 0 ≤ x ≤ 1 at the interval of x = 0.25 to understand the magnetic phase transitions with Ca substitutional fraction. The density functional theory is used with Hubbard correction to account for Cr exchange interaction. The isostructural La1−xCaxCrO3 system exhibits antiferromagnetic insulator (x = 0, i.e., LaCrO3) to ferromagnetic half metal (x = 0.75, i.e., La0.25Ca0.75CrO3) to antiferromagnetic metal (x = 1, i.e., CaCrO3) phase transitions. Cr changes its oxidation state from 3+ in LaCrO3 to 4+ in CaCrO3, showing both 3+ and 4+ states for intermediate compositions. Interestingly, the introduction of Hubbard energy U and Ca substitution affects Cr–O hybridization, as observed in partial density of states. A compositional phase diagram with magnetic ground state is presented for the La1−xCaxCrO3 (0 ≤ x ≤ 1) system.
- Subjects
MAGNETIC transitions; FERROMAGNETIC materials; TRANSITION metals; PHASE transitions; DENSITY functional theory; DENSITY of states
- Publication
Physica Status Solidi (B), 2023, Vol 260, Issue 9, p1
- ISSN
0370-1972
- Publication type
Article
- DOI
10.1002/pssb.202300065