Scientific Achievement
By comparing isostructural LaNiO2 and CaCuO2, we find important similarities and important differences in their electronic structures.
Significance and Impact
The contrast between cuprates and nickelates gives important insights into the origin of high temperature superconductivity.
Research Details
- We performed both LDA and LDA+U calculations, along with a Wannier analysis, to derive relevant electronic structure parameters.
- We find that the 3 d-2p splitting is 1.7 eV larger in the nickelate, but we also find that the near neighbor and longer range hoppings are comparable, as well as the Jahn-Teller splitting of the x2-y2 and 3z2-r2 orbitals.
Argonne National Laboratory seeks solutions to pressing national problems in science and technology. The nation’s first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance America’s scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed by UChicago Argonne, LLC for the U.S. Department of Energy’s Office of Science.
The U.S. Department of Energy’s Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit https://energy.gov/science.