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Single Particle Cryo-Electron Microscopy: From Sample to Structure

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

Padmanabhan Balasubramanian^1,2, Shalik Ram Joshi², Ruchika Yadav³

¹Department of Physics, Indian Institute of technology, Roorkee-247667, Uttarakhand, India.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|September 15, 2018

Summary

This summary is machine-generated.

This study reveals Pr2MnNiO6 is a p-d charge transfer insulator. Spectroscopic analysis shows Mn is 4+ and Ni is 2+, with a 0.9 eV band gap.

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Area of Science:

Materials Science
Solid State Physics
Spectroscopy

Background:

Double perovskites are promising materials for various electronic applications.
Understanding the electronic structure is crucial for optimizing material properties.

Purpose of the Study:

To investigate the electronic structure of the double perovskite Pr2MnNiO6.
To determine the oxidation states and charge transfer characteristics of Mn and Ni ions.
To characterize the band gap and insulating nature of the material.

Main Methods:

Core X-ray Photoelectron Spectroscopy (XPS).
X-ray Absorption Spectroscopy (XAS).
Charge transfer multiplet analysis.
First-principles calculations.

Main Results:

Mn and Ni ions are found in 4+ and 2+ oxidation states, respectively.
Charge transfer energies of 3.5 eV (Ni) and 2.5 eV (Mn) were determined.
A band gap of 0.9 eV was observed, confirming a p-d type charge transfer insulator.
Analysis indicates an intermediate covalent character based on the Zannen-Sawatzy-Allen phase diagram.

Conclusions:

Pr2MnNiO6 exhibits a p-d charge transfer insulating behavior.
The electronic structure is characterized by specific oxidation states and significant charge transfer.
The material's properties align with theoretical predictions and phase diagram classifications.