Onset of Antiferromagnetic Insulator‐to‐Ferromagnetic Half Metal‐to‐Antiferromagnetic Metal Transitions in La<subscript>1−x</subscript>Ca<subscript>x</subscript>CrO<subscript>3</subscript> and their Microscopic Origin.
In: Physica Status Solidi (B), Jg. 260 (2023-09-01), Heft 9, S. 1-12
Online
academicJournal
Zugriff:
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. [ABSTRACT FROM AUTHOR]
Titel: |
Onset of Antiferromagnetic Insulator‐to‐Ferromagnetic Half Metal‐to‐Antiferromagnetic Metal Transitions in La<subscript>1−x</subscript>Ca<subscript>x</subscript>CrO<subscript>3</subscript> and their Microscopic Origin.
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Autor/in / Beteiligte Person: | Swami, Jeel ; Dixit, Ambesh ; Tiwari, Brajesh |
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Zeitschrift: | Physica Status Solidi (B), Jg. 260 (2023-09-01), Heft 9, S. 1-12 |
Veröffentlichung: | 2023 |
Medientyp: | academicJournal |
ISSN: | 0370-1972 (print) |
DOI: | 10.1002/pssb.202300065 |
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