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arXiv · 1710.08617

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

Padmanabhan Balasubramanian·Shalik Ram Joshi·Ruchika Yadav·Frank M. F. de Groot·Amit Kumar Singh·Avijeet Ray·Mukul Gupta·Ankita Singh·Suja Elizabeth·Shikha Varma·Tulika Maitra·Vivek Malik
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Abstract

The electronic structure of double perovskite Pr2MnNiO6 is 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 2+ and 4+ states respectively. Using charge transfer multiplet analysis of Ni and Mn 2p XPS spectra, 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+ reveal a higher d electron count of 8.21 and 3.38 respectively as compared to the atomic values of 8.00 and 3.00 respectively thereby indicating the covalent nature of the system. The O 1s edge absorption spectra reveal a band gap of 0.9 eV which is comparable to the value obtained from first principle calculations for U-J >= 2 eV. The density of states clearly reveal a strong p-d type charge transfer character of the system, with band gap proportional to average charge transfer energy of Ni2+ and Mn4+ ions.

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Padmanabhan Balasubramanian, Shalik Ram Joshi, Ruchika Yadav, Frank M. F. de Groot, Amit Kumar Singh, Avijeet Ray, Mukul Gupta, Ankita Singh, Suja Elizabeth, Shikha Varma, Tulika Maitra, Vivek Malik. 2017-10-24. Electronic structure of Pr2MnNiO6 from x-ray photoemission, absorption and density functional theory. https://doi.org/10.1088/1361-648x/aae168

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