Physical properties and electronic structure of YbFe2As2

• Published in: Journal of magnetism and magnetic materials 2020-01, Vol.493, p.165736, Article 165736
• Main Authors: Raj, S. Santhosh, Rajan, P. Iyyappa, Ghosh, Nilotpal, Mahalakshmi, S., Chattopadhyay, M.K., Navamathavan, R.
• Format: Article
• Language: English
• Subjects: Antiferromagnetism; Banded structure; Conduction bands; Correlation; Crystal structure; Density functional theory; Density of states; Electrical resistivity; Electronic properties; Electronic structure; Ferromagnetism; Magnetic properties; Mathematical analysis; Physical properties; Structural refinement; Unit cell; YbFe2As2
• ISSN: 0304-8853; 1873-4766
• DOI: 10.1016/j.jmmm.2019.165736

•Physics properties and the electronic structure of YbFe2As2 are reported.•Magnetization and resistivity analysis showed the presence of co-existing FM and AFM in the sample.•The hybridization between Yb-4f and Fe-3d states lead to strong electron-electron correlations.•The Fermi region of YbFe2As2 is composed of As-4p states and Fe-3d states. We report the structural, magnetic and electronic properties of a new compound YbFe2As2 based on our experimental studies and spin polarized density functional theory (DFT) calculations. X-ray diffraction measurements on the crushed crystals of YbFe2As2 shows monoclinic unit cell structure. Our electronic structure calculations were based on the Perdew-Burke Ernzerhof method (PBE + U) to treat the strong correlation effects between the 3d and 4f electrons of the Fe and Yb atoms respectively. The calculated partial density of states reveal that the hybridization between Yb-4f and Fe-3d states lead to these strong electron-correlation effects, which could provide a plausible explanation for the breaking of a possible antiferromagnetic order into small regions of ferromagnetic correlations contributed by the Fe atoms. This conjecture seems to be in agreement with our magnetization and electrical resistivity results. The density of states (DOS) reveals a metallic behaviour, which is also in agreement with the electrical resistivity measurements. The electronic band structure of YbFe2As2 depicts that in addition to high dispersion bands in the conduction band region, there are flat bands at the Fermi region composed of As-4p states and Fe-3d states.