Journal
PHYSICAL REVIEW B
Volume 100, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.100.245109
Keywords
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Funding
- Frontera supercomputer, National Science Foundation at the Texas Advanced Computing Center (TACC) at The University of Texas at Austin [OAC-1818253]
- NSF DMREF Grant [DMR-1629059, DMR1629346]
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Using the ab initio embedded dynamical mean-field theory (eDMFT) approach, we study the effect of long-range magnetic ordering on the spectral properties in the binary transition metal oxides, and find that the most significant changes appear in the momentum resolved spectral functions, which sharpen into quite well-defined bands in the antiferromagnetic (AFM) phase. The strongest change across the transition is found at the topmost valence-band edge (VBE), which is commonly associated with the Zhang-Rice bound state. This VBE state strengthens in the AFM phase, but only for the minority spin component, which is subject to stronger fluctuations. A similar hybridized VBE state also appears in the DFT single-particle description of the AFM phase, but gets much stronger and acquires a well-defined energy in the eDMFT description.
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