# 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} }

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

Spin-orbital order in
LaMnO3
:
d−p
model study

- PhysicsPhysical 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 SciencePhysical 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

- Materials Science
- 2020

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, PhysicsComput. 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

- PhysicsPhysical 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.

- MedicineNanoscale
- 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.

Controllable Ground Magnetic States and Exchange Bias in LaMnO3 Thin Films by the Design of Stoichiometry Offset

- The Journal of Physical Chemistry C
- 2021

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