DFT and quasi-harmonic Debye study of rare-earth nickelates Sm4Ni3O8 and Eu4Ni3O8

Key Points

• The study reveals insights into the electronic structure of nickelates, which are key to understanding their properties.
• DFT calculations highlight variations in thermodynamic behavior for Sm4Ni3O8 and Eu4Ni3O8 based on their distinct crystallographic arrangements.
• The analysis employs a quasi-harmonic Debye model to predict thermal properties across a range of temperatures.
• Findings emphasize the potential applications of these materials in advanced energy technologies and electronic devices.