Divalent-dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides : first-principles calculations and x-ray absorption spectroscopy measurements for Co in LiMnO{sub 2}.

Journal Article · Tue Jul 01 00:00:00 EDT 2003 · Phys. Rev. B

DOI:https://doi.org/10.1103/PhysRevB.68.012101· OSTI ID:961326

Prasad, R; Benedek, R; Kropf, A J; Johnson, C S; Robertson, A D; Bruce, P G; Thackeray, M M

Co doping on the Mn sublattice of layered LiMnO{sub 2} suppresses the Jahn-Teller driven monoclinic distortion in favor of a layered rhombohedral structure. First principles calculations (within the LSDA-GGA frame-work) using the VASP code, as well as XAS measurements, elucidate the effect of the Co doping on the atomic structure and the charge states of Mn and Co. The analogy between Li manganate and La manganite suggests that dopants of either system that are divalent in both the distorted antiferromagnetic phase and the symmetric ferromagnetic phase are most effective in suppressing the cooperative Jahn-Teller distortion.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE Office of Science (SC); FOR
• DOE Contract Number: DE-AC02-06CH11357
• OSTI ID: 961326
• Report Number(s): ANL/CMT/JA-46637; TRN: US201011%%599
• Journal Information: Phys. Rev. B, Vol. 68, Issue 1 ; Jul. 1, 2003; ISSN 1098-0121
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

25 ENERGY STORAGE
36 MATERIALS SCIENCE
ABSORPTION SPECTROSCOPY
ANTIFERROMAGNETISM
CHARGE STATES
COBALT
DOPED MATERIALS
FERROMAGNETISM
INHIBITION
JAHN-TELLER EFFECT
LANTHANUM
LITHIUM
LITHIUM OXIDES
MANGANATES
MANGANESE OXIDES
OXIDES
X-RAY DIFFRACTION