Electronic structure of Pr2MnNiO6 from x-ray photoemission, absorption and density functional theory. (4th October 2018)

• Record Type: Journal Article
• Authors: Balasubramanian, Padmanabhan; Joshi, Shalik Ram; Yadav, Ruchika; de Groot, Frank M F; Singh, Amit Kumar; Ray, Avijeet; Gupta, Mukul; Singh, Ankita; Maurya, Satyendra; Elizabeth, Suja; Varma, Shikha; Maitra, Tulika; Malik, Vivek
• Is Part Of: Journal of physics. Volume 30:Number 43(2018)
• Publication Date: 2018-10-04
• Subjects: double perovskites -- ferromagnetism -- x-ray photoelectron spectroscopy -- x-ray absorption spectroscopy -- density of states; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aae168
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: The electronic structure of double perovskite Pr2 MnNiO6 was studied using core x-ray photoelectron spectroscopy and x-ray absorption spectroscopy. The 2 p x-ray absorption spectra show that Mn and Ni are in 4+ and 2+ states respectively. Based on charge transfer multiplet analysis of the 2 p XPS spectra of both ions, we find charge transfer energies of 3.5 and 2.5 eV for Ni and Mn respectively. The ground state of Ni 2+ and Mn 4+ ions reveal a higher d electron count of 8.21 and 3.38 respectively as compared to the ionic values. The partial density of states clearly show a charge transfer character of the system for U − J 2 eV. The O 1 s edge absorption spectra reveal a band gap of 0.9 eV, which is close to the value estimated from analysis of Ni and Mn 2 p photoemission and absorption spectra. The combined analysis of nature of spectroscopic data and first principles calculations reveal that the material is a p − d type charge transfer insulator with an intermediate covalent character according to the Zannen–Sawatzy–Allen phase diagram.