Electronic structure of Pr2MnNiO6 from x-ray photoemission, absorption and density functional theory

Balasubramanian, Padmanabhan and Joshi, Shalik Ram and Yadav, Ruchika and de Groot, Frank MF and Singh, Amit Kumar and Ray, Avijeet and Gupta, Mukul and Singh, Ankita and Maurya, Satyendra and Elizabeth, Suja and Varma, Shikha and Maitre, Tulika and Malik, Vivek (2018) Electronic structure of Pr2MnNiO6 from x-ray photoemission, absorption and density functional theory. In: JOURNAL OF PHYSICS-CONDENSED MATTER, 30 (43).

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Abstract

The electronic structure of double perovskite Pr2MnNiO6 was studied using core x-ray photoelectron spectroscopy and x-ray absorption spectroscopy. The 2p x-ray absorption spectra show that Mn and Ni are in 4+ and 2+ states respectively. Based on charge transfer multiples analysis of the 2p XPS spectra of both ions, we find charge transfer energies Delta of 3.5 and 2.5 eV for Ni and Mn respectively. The ground state of Ni2+ and Mn4+ 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 1s edge absorption spectra reveal a band gap of 0.9 eV, which is close to the value estimated from analysis of Ni and Mn 2p 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.

Item Type:	Journal Article
Publication:	JOURNAL OF PHYSICS-CONDENSED MATTER
Publisher:	IOP PUBLISHING LTD
Additional Information:	Copy right for this article belong to IOP PUBLISHING LTD
Keywords:	double perovskites; ferromagnetism; x-ray photoelectron spectroscopy; x-ray absorption spectroscopy; density of states
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	22 Oct 2018 15:03
Last Modified:	22 Oct 2018 15:03
URI:	http://eprints.iisc.ac.in/id/eprint/60930

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