4.6 Article

Structural, magnetic, electronic, and phonon properties of NdNiO2 under pressure from first-principles

Journal

JOURNAL OF SOLID STATE CHEMISTRY
Volume 306, Issue -, Pages -

Publisher

ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2021.122806

Keywords

NdNiO2; Pressure; Electronic properties; Phonon properties; Magnetic properties; First-principles

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This paper investigates the properties of NdNiO2 under pressure between 0 and 20 GPa, revealing that the ground state is the C-AFM phase. Additionally, it is found that the local magnetic moment of Nd remains around 3.0 mu(B) regardless of pressure or magnetic structure.
In this paper, the structural, electronic, magnetic, and phonon properties of NdNiO2 under the pressure range between 0 and 20 GPa are studied. The ground state of NdNiO2 is the C-AFM phase within the pressure range of 0-20 GPa. Another surprising finding is that no matter what the pressure is, no matter what kind of magnetic structure, the local magnetic moment of Nd is almost 3.0 mu(B). The results suggest that assuming the spin value of Nd moment is always 3.0 mu B, which is a characteristic of an f(3) Hund's rule. The electronic structures for the stable C-AFM magnetic configuration of NdNiO2 under the pressure range between 0 and 20 GPa show metallic prop-erties. Both the Nd-f bands and Ni-3dxy bands across the Fermi level. The phonon spectra show no imaginary modes under the pressure range between 0 and 20 GPa, so NdNiO2 is dynamically stable within the pressure scope between 0 and 20 GPa. The vibration frequency of the O atom is nearly higher than that of Ni and Nd atoms, the main reason is that the mass of the O atom is much smaller than that of Ni and Nd atoms.

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