First-Principles Calculations of Complex Metal-Oxide Materials

Abstract

The application of first-principles methods to the study of complex-structured oxides, primarily spinels and pyrochlores, is reviewed. The primary focus is on the crystal structure and structural energetics, and on the magnetic ordering when present. Results are presented for the structure and magnetic exchange interactions of a wide range of systems. The first-principles results for phonon frequencies and eigenvectors are seen to compare well to values from infrared and Raman spectroscopy. The first-principles investigation of magnetostructural coupling is discussed. The first-principles results presented can provide valuable information and insight into the physics of these systems, especially in the case of magnetic and/or structural frustration. Challenges and prospects for future research are identified.