The study of electronic structure and magnetic properties of ferromagnetic Kondo-lattice CePd2P2 from the first-principles

• Published in: Journal of solid state chemistry 2024-05, Vol.333, p.124604, Article 124604
• Main Authors: Sahakyan, M., Tran, V.H.
• Format: Article
• Language: English
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2024.124604

The electronic structure of ferromagnetic CePd2P2 Kondo lattice crystallizing in the tetragonal ThCr2Si2-type structure is investigated by means of the Density Functional Theory (DFT) and Time-Depedent DFT (TDDFT) methods. The calculated electronic properties from DFT are presented and compared to those of the non-magnetic LaPd2P2 compound. The differences in the FS topologies upon changing magnetic states (paramagnetic → ferromagnetic) is also examined. Including the relativistic effects of without or with spin-orbit coupling, and Hubbard corrections in the calculations, ferromagnetic ground state with an ordered magnetic moment of ∼ 0.8-0.9 μB is corroborated. Meaningful changes in the magnetic moment and electronic properties of CePd2P2 are discussed in terms of effects brought by the Coulomb interaction (U), and the Hund coupling (J). In particular, the reduction in magnetic moment and simultaneously enhancement of DOS at the Fermi energy due to decreasing J are in quantitative concordance with the Kondo lattice characteristic. Furthermore, dynamical model used in TDDFT calculations exhibits that 4 f electrons in CePd2P2 tend to be delocalized. The frequency-temperature behavior of response function allows to estimate the Kondo temperature to amount 19 K. Upper panel: The imaginary part of frequency dependent response function for Ce 4f5/2 states at several temperatures. The lines are fits to double-Lorentzian function. Lower panel: Full width at half maximum (FWHM) of the peaks in Im Σ (ω). •First-time reporting of the electronic and magnetic properties of CePd2P2 with the help of DFT and TDDFT methods.•Ferromagnetically ordered ground state mainly dominated by Ce-4f states with reduced magnetic moments compared to those of localized Ce ions.•Finding Kondo lattice characteristic in CePd2P2 with Kondo temperature of T=K19 K.•Magnetic properties are due to strong hybridization between Ce-4f and Pd-4d states and electron-electron correlations (λ=0.648).•Emphasizing the important roles of Hubbard U and Hund's exchange J parameters in determining electronic and magnetic properties of CePd2P2.