Underpinned exploration for magnetic structure, lattice dynamics, electronic properties, and disproportionation of yttrium nickelate

نویسندگان

چکیده

Magnetic behavior and disproportionation effect of nickelates are closely related to the nature their ground state. In present work, magnetic structure, lattice dynamics, electronic properties, yttrium nickelate (YNiO3) in its state P21/n structure were investigated by first-principles phonon calculations based on density functional theory (DFT). The strong correlated interactions treated DFT + U approach meta-generalized-gradient approximation implemented under strongly constrained appropriately normed functional. S-type antiferromagnetic insulating YNiO3 was captured well both approaches. is quantitatively characterized through Born effective charge, indicating ligand-hole picture Ni2+ → Ni2−δ+ Ni2+δ with δ = 0.3. predicted frequency at Γ point agrees measured value from infrared experiments, including longitudinal transverse optical splitting. analysis stretching force constants indicated that interaction between Ni O atoms small nonmagnetic NiO6 octahedral clusters stronger than large clusters.

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ژورنال

عنوان ژورنال: AIP Advances

سال: 2021

ISSN: ['2158-3226']

DOI: https://doi.org/10.1063/5.0039186