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Research Article

From NdNiO2 to a Mott Multiferroic BiNiO2

ORCID Icon, , , , , , , & show all
Pages 31-44 | Received 06 Feb 2023, Accepted 03 Jun 2023, Published online: 31 Jan 2024

References

  • K. Rabe, C. H. Ahn, and J.-M. Triscone, Physics of Ferroelectrics: A Modern Approach (Springer, Heidelberg, 2007).
  • D. Li et al., Superconductivity in an infinite-layer nickelate, Nature 572 (7771), 624 (2019). DOI: 10.1038/s41586-019-1496-5.
  • M. Azuma et al., Pressure-induced intermetallic valence transition in BiNiO3, J. Am. Chem. Soc. 129 (46), 14433 (2007). DOI: 10.1021/ja074880u.
  • R. O. Jones, Density functional theory: Its origins, rise to prominence, and future, Rev. Mod. Phys. 87 (3), 897 (2015). DOI: 10.1103/RevModPhys.87.897.
  • J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77 (18), 3865 (1996). DOI: 10.1103/PhysRevLett.77.3865.
  • G. Kresse, and J. Furthmuller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B Condens. Matter. 54 (16), 11169 (1996). DOI: 10.1103/physrevb.54.11169.
  • M. Gajdoš et al., Linear optical properties in the projector-augmented wave methodology, Phys. Rev. B. 73 (4), 045112 (2006). DOI: 10.1103/PhysRevB.73.045112.
  • J. Hafner, Ab-initio simulations of materials using VASP: Density-functional theory and beyond, J. Comput. Chem. 29 (13), 2044 (2008). DOI: 10.1002/jcc.21057.
  • J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118 (18), 8207 (2003). DOI: 10.1063/1.1564060.
  • H. J. Monkhorst, and J. D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B. 13 (12), 5188 (1976). DOI: 10.1103/PhysRevB.13.5188.
  • R. D. King-Smith, and D. Vanderbilt, Theory of polarization of crystalline solids, Phys. Rev. B Condens. Matter. 47 (3), 1651 (1993). DOI: 10.1103/physrevb.47.1651.
  • A. Togo, and I. Tanaka, First principles phonon calculations in materials science, Scripta Mater. 108, 1 (2015). DOI: 10.1016/j.scriptamat.2015.07.021.
  • A. A. Mostofi et al., wannier90: A tool for obtaining maximally-localised Wannier functions, Comput. Phys. Commun. 178 (9), 685 (2008). DOI: 10.1016/j.cpc.2007.11.016.
  • A. A. Mostofi et al., An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, Comput. Phys. Commun. 185 (8), 2309 (2014). DOI: 10.1016/j.cpc.2014.05.003.
  • M. Hepting et al., Electronic structure of the parent compound of superconducting infinite-layer nickelates, Nat. Mater. 19 (4), 381 (2020). DOI: 10.1038/s41563-019-0585-z.
  • H. Zhang et al., Effective Hamiltonian for nickelate oxides Nd1 − xSrxNiO2, Phys. Rev. Res. 2, 013214 (2020).
  • A. S. Botana, and M. R. Norman, Similarities and Differences between LaNiO2 and CaCuO2 and Implications for Superconductivity, Phys. Rev. X. 10 (1), 011024 (2020). DOI: 10.1103/PhysRevX.10.011024.
  • G. W. Watson, S. C. Parker, and G. Kresse, Ab initiocalculation of the origin of the distortion of α-PbO, Phys. Rev. B. 59 (13), 8481 (1999). DOI: 10.1103/PhysRevB.59.8481.
  • Y. D. Chong, X.-G. Wen, and M. Soljačić, Effective theory of quadratic degeneracies, Phys. Rev. B. 77 (23), 235125 (2008). DOI: 10.1103/PhysRevB.77.235125.
  • K. Sun et al., Topological insulators and nematic phases from spontaneous symmetry breaking in 2D fermi systems with a quadratic band crossing, Phys. Rev. Lett. 103 (4), 046811 (2009). DOI: 10.1103/PhysRevLett.103.046811.

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