Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/117862
Title: Ground-state structure, orbital ordering and metal-insulator transition in double-perovskite PrBaMn2O6
Authors: Streltsov, S. V.
Ryltsev, R. E.
Chtchelkatchev, N. M.
Issue Date: 2022
Publisher: Elsevier Ltd
Citation: Streltsov S. V. Ground-state structure, orbital ordering and metal-insulator transition in double-perovskite PrBaMn2O6 / S. V. Streltsov, R. E. Ryltsev, N. M. Chtchelkatchev // Journal of Alloys and Compounds. — 2022. — Vol. 912. — 165150.
Abstract: In recent years, A-site ordered half-doped double-perovskite manganites RBaMn2O6 (R=rare earth) have attracted much attention due to their remarkable physical properties and a prospect of application as magnetoresistive, multiferroic, and oxygen storage materials. The nature of the ground state in RBaMn2O6 as well as sequence of phase transitions taking place at cooling are not yet well understood due to complexity in both experimental and theoretical studies. Here we address the origin of the ground-state structure in PrBaMn2O6 as well as its electronic and magnetic properties. Utilizing GGA+U approach and specially designed strategy to perform structural optimization, we show that the system has two competing AFM-A and AFM-CE magnetic structures with very close energies. The AFM-A structure is a metal, while AFM-CE is an insulator and the transition to the insulating state is accompanied by the charge Mn3+/Mn4+, and orbital 3x2 − r2/3y2 − r2 orderings. This orbital ordering results in strong cooperative Jahn-Teller (JT) distortions, which lower the crystal symmetry. Our findings give a key to understanding contradictions in available experimental data on PrBaMn2O6 and open up the prospects to theoretical refinements of ground-state structures in other RBaMn2O6 compounds. © 2022 Elsevier B.V.
Keywords: CHARGE ORDERING
DOUBLE-PEROVSKITE MANGANITES
GGA + U CALCULATIONS
JAHN-TELLER DISTORTIONS
METAL-INSULATOR TRANSITION
ORBITAL ORDERING
BARIUM COMPOUNDS
CRYSTAL SYMMETRY
DIGITAL STORAGE
GROUND STATE
MANGANITES
METAL INSULATOR BOUNDARIES
METAL INSULATOR TRANSITION
ORBITS
PEROVSKITE
PRASEODYMIUM COMPOUNDS
RARE EARTHS
SEMICONDUCTOR INSULATOR BOUNDARIES
STRUCTURAL OPTIMIZATION
AFM
CHARGE-ORDERING
DOUBLE PEROVSKITES
DOUBLE-PEROVSKITE MANGANITE
GGA + U
GGA + U CALCULATION
GROUND-STATE STRUCTURES
ORBITAL ORDER
PEROVSKITES MANGANITES
RARE-EARTHS
JAHN-TELLER EFFECT
URI: http://hdl.handle.net/10995/117862
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85129441226
ISSN: 9258388
DOI: 10.1016/j.jallcom.2022.165150
metadata.dc.description.sponsorship: Russian Foundation for Basic Research, РФФИ: 118020190095-4, 19-29-12013, AAAA-A18–118020190095-4; Russian Science Foundation, RSF: 18-12-00438, 20-62-46047
We are extremely grateful to P. Maksimov for his comments and to E. Sterkhov providing us with results of high-temperature refinement of crystal structure. We acknowledge support of the Russian Science Foundation via projects 20-62-46047 (study of interplay between charge, spin and orbital degrees of freedom) and 18-12-00438 (structure optimization). Data processing was supported by RFBR (project No 19-29-12013 ) and the Quantum project ( AAAA-A18–118020190095-4 )..
We are extremely grateful to P. Maksimov for his comments and to E. Sterkhov providing us with results of high-temperature refinement of crystal structure. We acknowledge support of the Russian Science Foundation via projects 20-62-46047 (study of interplay between charge, spin and orbital degrees of freedom) and 18-12-00438 (structure optimization). Data processing was supported by RFBR (project No 19-29-12013) and the Quantum project (AAAA-A18?118020190095-4).
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