Charge density functional plus U theory of LaMnO3: Phase diagram, electronic structure, and magnetic interaction

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We perform a charge density functional theory plus U calculation of LaMnO3. While all the previous calculations were based on spin density functionals, our results and analysis show that the use of spin-unpolarized charge-only density is crucial to correctly describe the phase diagram, electronic structure, and magnetic property. Using magnetic force linear response calculation, a long-standing issue is further addressed regarding the second-neighbor out-of-plane interaction strength. We also estimate the orbital-resolved magnetic couplings. Remarkably, the interorbital e(g)-t(2g) interaction is quite significant due to the Jahn-Teller distortion and orbital ordering.
Publisher
AMER PHYSICAL SOC
Issue Date
2018-09
Language
English
Article Type
Article
Citation

PHYSICAL REVIEW B, v.98, no.12, pp.125126

ISSN
2469-9950
DOI
10.1103/PhysRevB.98.125126
URI
http://hdl.handle.net/10203/246160
Appears in Collection
PH-Journal Papers(저널논문)
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