Mixed Valence of Ce and Its Consequences on the Magnetic State of Ce9Ru4Ga5: Electronic Structure Studies

• Published in: Materials Vol. 13; no. 10; p. 2377
• Main Authors: Ślebarski, Andrzej, Deniszczyk, Józef, Kaczorowski, Dariusz
• Format: Journal Article
• Language: English
• Published: MDPI 21-05-2020; MDPI AG
• Subjects: density functional theory; electronic band structure; hybridization; intermetallic Ce compounds; valence instability; X-ray photoelectron spectroscopy
• ISSN: 1996-1944; 1996-1944
• DOI: 10.3390/ma13102377

We report on X-ray photoelectron spectroscopy (XPS) and ab initio electronic structure investigations of a novel intermetallic material Ce 9 Ru 4 Ga 5 . The compound crystallizes with a tetragonal unit cell (space group I4 m m ) that contains three inequivalent Ce atoms sites. The Ce 3 d core level XPS spectra indicated an intermediate valence (IV) of selected Ce ions, in line with the previously reported thermodynamic and spectroscopic data. The ab initio calculations revealed that Ce1 ions located at 2 a Wyckoff positions possess stable trivalent configuration, whereas Ce2 ions that occupy 8 d site are intermediate valent. Moreover, for Ce3 ions, located at different 8 d position, a fractional valence was found. The results are discussed in terms of on-site and intersite hybridization effects.