27th Annual Student Research Conference
Description of the Structure and Electron Correlation in LaNiO3 and NdNiO3 Through First Principles Theory
Alexis R. Morris
Dr. Sylvia Macauley, Faculty Mentor
Rare earth perovskite nickelates, which have the chemical formula ReNiO3 where Re is typically a rare earth element from the lanthanide series, show a number of unique and captivating materials behaviors. For example, lanthanum nickelate (LaNiO3) is a non-magnetic metal for all temperatures while other rare nickelates have metal to insulator transitions as well as magnetic transitions both of which are scientifically interesting and have potential technological use. In these compounds, the theoretical description of the electronic correlation is complex and a general reliable approach is at present unknown. In the present study, computational methods are used to propose possible theoretical treatments for LaNiO3 and NdNiO3 by using ab initio calculations within the framework of density functional theory. Data from these structural and electronic calculations will be presented.
Keywords: Nickelates, Computational, Lanthanides
Topic(s):Physics
Chemistry
Presentation Type: Oral Paper
Session: 401-2
Location: MG 1096
Time: 2:45