Quenching of magnetism in NaO2 due to electrostatic interaction induced partial orbital ordering
Year: 2021
Type: article
Abstract: An alternative energy storage solution to Li-ion batteries is a higher alkali metal superoxide, namely NaO2. It is well-known that the transport properties of this alkali superoxide are governed by the transfer of charge between O2 dimers. Although it goes through a plethora of structural phase transitions, its electronic and magnetic ground state remains shrouded. In this work, we perform first-principles density functional theory (DFT) calculations in order to understand the electronic structure, the source of the ‘unconventional’ magnetic properties and its effect on conductivity in Na superoxide. Finally, we explore the connection between magnetogyration and the magnetic ground state of NaO2 remaining undetected till date.
Source: Journal of Molecular Modeling
Authors: Sarajit Biswas, Molly De Raychaudhury
Institutions: Barasat Government College, West Bengal State University
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4200477296