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

@article{Jang2018ChargeDF,
title={Charge density functional plus
U
theory of
LaMnO3
: Phase diagram, electronic structure, and magnetic interaction},
author={Seung Woo Jang and Siheon Ryee and Hongkee Yoon and Myung Joon Han},
journal={Physical Review B},
year={2018}
}
• S. Jang, +1 author M. Han
• Published 1 March 2018
• Physics
• Physical Review B
We perform charge density functional theory plus $U$ calculation of LaMnO$_3$. While all the previous calculations were based on spin density functionals, our result 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 clarified regarding the second neighbor out-of-plane interaction strength. We also estimate…
12 Citations

## Figures and Tables from this paper

Spin-orbital order in LaMnO3 : d−p model study
• Physics
Physical Review B
• 2019
Using the multiband $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional MnO$_3$ lattice such as realized in
Microscopic understanding of magnetic interactions in bilayer CrI3
• Physics, Materials Science
Physical Review Materials
• 2019
We performed the detailed microscopic analysis of the inter-layer magnetic couplings for bilayer CrI$_3$. As the first step toward understanding the recent experimental observations and utilizing
Electronic and magnetic properties of carbide MXenes—the role of electron correlations
Abstract Transition metal compounds are known to be tricky for ab initio calculations mainly because of the strongly localized nature of transition metal d electrons. Nonetheless, the bulk of current
Improved description of perovskite oxide crystal structure and electronic properties using self-consistent Hubbard U corrections from ACBN0
• Physics, Materials Science
• 2020
The wide variety of complex physical behavior exhibited in transition metal oxides, particularly the perovskites A$B$O$_3$, makes them a material family of interest in many research areas, but the
Jx: An open-source software for calculating magnetic interactions based on magnetic force theory
• Computer Science, Physics
Comput. Phys. Commun.
• 2020
J x is a user-friendly and efficient tool to calculate magnetic interaction in solids and molecules that computes both short- and long-range interactions without supercell calculation.
Calculating temperature-dependent properties of Nd2Fe14B permanent magnets by atomistic spin model simulations
• Physics
Physical Review B
• 2019
Temperature-dependent magnetic properties of Nd$_2$Fe$_{14}$B permanent magnets, i.e., saturation magnetization $M_\text{s}(T)$, effective magnetic anisotropy constants $K_i^\text{eff}(T)$
Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice
• Physics
• 2021
Heterostructures of mixed-valence manganites are still under intense scrutiny, due to the occurrence of exotic quantum phenomena linked to electronic correlation and interfacial composition. For
Switching interlayer magnetic order in bilayer CrI3 by stacking reversal.
• Xiangru Kong, Liangbo Liang
• Medicine
Nanoscale
• 2021
It is demonstrated that stacking rotation can also tune the interlayer magnetism of CrI3 and provides insight into its interlayer magnetic properties at the microscopic level.

## References

SHOWING 1-10 OF 178 REFERENCES
The importance of anisotropic Coulomb interaction in LaMnO3
• Physics
• 2015
In low-temperature anti-ferromagnetic LaMnO3, strong and localized electronic interactions among Mn 3d electrons prevent a satisfactory description from standard local density and generalized
Orbital ordering in LaMnO3 : electron-electron versus electron-lattice interactions.
• Physics, Medicine
Physical review letters
• 2006
The relative importance of electron-lattice (e-l) and electron-electron (e-e) interactions in ordering orbitals in LaMnO3 is systematically examined within the local-density approximation + Hubbard U
The effect of double counting, spin density, and Hund interaction in the different DFT+U functionals
• Physics, Medicine
Scientific Reports
• 2018
New light is shed on understanding DFT+U and a guideline to use the related methods is provided and adopting spin-dependent exchange-correlation functionals likely leads to undesirable magnetic solution.
Density functional plus dynamical mean-field theory of the spin-crossover molecule Fe(phen) 2 (NCS) 2
• Physics
• 2015
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional
Effects of magnetic ordering on the anisotropy and temperature dependence of the optical conductivity inLaMnO3:A tight-binding approach
• Physics
• 2000
A tight-binding parametrization of the band structure, along with a mean-field treatment of the Hund, electron-electron, and electron-lattice couplings, is used to obtain the full optical
Charge transfer, confinement, and ferromagnetism in LaMnO3/LaNiO3(001) superlattices
• Physics
• 2013
Using first-principles density functional theory calculations, we investigated the electronic structure and magnetic properties of (LaMnO$_3$)$_m$/(LaNiO$_3$)$_n$ superlattices stacked along
Comparative density-functional LCAO and plane-wave calculations of LaMnO3 surfaces
• Materials Science
• 2005
We compare two approaches to the atomic, electronic, and magnetic structures of LaMnO3 bulk and the (001), (110) surfaces—hybrid B3PW with optimized LCAO basis set (CRYSTAL-2003 code) and GGA-PW91
Spin-orbital model of stoichiometric LaMnO$_3$ with tetragonal distortions
• Physics
• 2018
The model developed for LaMnO$_3$ addresses the spin-orbital order by superexchange and Jahn-Teller orbital interactions in the cubic (perovskite) symmetry up to now whereas real crystal structure is
Band theory and Mott insulators: Hubbard U instead of Stoner I.
• Physics, Medicine
Physical review. B, Condensed matter
• 1991
A form for the exchange-correlation potential in local-density band theory, appropriate for Mott insulators, and finds that all late-3d-transition-metal monoxides, as well as the parent compounds of the high-${\mathit{T}$ compounds, are large-gap magnetic insulators of the charge-transfer type.
Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Physics
• 2011
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new