Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides
Abstract
The degrees of freedom associated with orbital, spin, and charge ordering can signifcantly affect the properties of many crystalline solids, including battery materials, high-temperature superconductors, and naturally occurring minerals. Our research reports on the development of a computational framework to systematically explore the ordering of electronic degrees of freedom and presents results on orbital ordering associated with Jahn–Teller distortions in four layered oxides relevant for Li- and Na-ion batteries: LiNiO2, NaNiO2, LiMnO2, and NaMnO2. Our calculations reveal a criterion for the stability of orbital orderings in these layered materials: each oxygen atom must participate in two short and one long transition-metal/oxygen bond. The only orderings that satisfy this stability criterion are row orderings, such as the “zigzag” ordering. The near degeneracy of such row-orderings in LiNiO2 suggests that boundaries between domains with distinct but symmetrically equivalent Jahn–Teller distortions will be relatively low in energy. Based on this finding, we speculate that a microstructure consisting of nanoscale Jahn–Teller domains could be responsible for the apparent absence of a collective distortion in experiments on LiNiO2.
- Publication Date:
- Research Org.:
- State Univ. of New York (SUNY), Binghamton, NY (United States). Energy Frontier Research Center (EFRC) Northeastern Center for Chemical Energy Storage (NECCES); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1470193
- Grant/Contract Number:
- SC0001294
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 30; Journal Issue: 3; Related Information: NECCES partners with Stony Brook University (lead); Argonne National Laboratory; Binghamton University; Brookhaven National University; University of California, San Diego; University of Cambridge, UK; Lawrence Berkeley National Laboratory; Massachusetts Institute of Technology; University of Michigan; Rutgers University; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; energy storage (including batteries and capacitors); defects; charge transport; materials and chemistry by design; synthesis (novel materials)
Citation Formats
Radin, Maxwell D., and Van der Ven, Anton. Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides. United States: N. p., 2017.
Web. doi:10.1021/acs.chemmater.7b03080.
Radin, Maxwell D., & Van der Ven, Anton. Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides. United States. https://doi.org/10.1021/acs.chemmater.7b03080
Radin, Maxwell D., and Van der Ven, Anton. Sun .
"Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides". United States. https://doi.org/10.1021/acs.chemmater.7b03080. https://www.osti.gov/servlets/purl/1470193.
@article{osti_1470193,
title = {Simulating Charge, Spin, and Orbital Ordering: Application to Jahn–Teller Distortions in Layered Transition-Metal Oxides},
author = {Radin, Maxwell D. and Van der Ven, Anton},
abstractNote = {The degrees of freedom associated with orbital, spin, and charge ordering can signifcantly affect the properties of many crystalline solids, including battery materials, high-temperature superconductors, and naturally occurring minerals. Our research reports on the development of a computational framework to systematically explore the ordering of electronic degrees of freedom and presents results on orbital ordering associated with Jahn–Teller distortions in four layered oxides relevant for Li- and Na-ion batteries: LiNiO2, NaNiO2, LiMnO2, and NaMnO2. Our calculations reveal a criterion for the stability of orbital orderings in these layered materials: each oxygen atom must participate in two short and one long transition-metal/oxygen bond. The only orderings that satisfy this stability criterion are row orderings, such as the “zigzag” ordering. The near degeneracy of such row-orderings in LiNiO2 suggests that boundaries between domains with distinct but symmetrically equivalent Jahn–Teller distortions will be relatively low in energy. Based on this finding, we speculate that a microstructure consisting of nanoscale Jahn–Teller domains could be responsible for the apparent absence of a collective distortion in experiments on LiNiO2.},
doi = {10.1021/acs.chemmater.7b03080},
journal = {Chemistry of Materials},
number = 3,
volume = 30,
place = {United States},
year = {Sun Dec 24 00:00:00 EST 2017},
month = {Sun Dec 24 00:00:00 EST 2017}
}
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Works referencing / citing this record:
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