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… 

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