A Band Theory Perspective on Molecular Orbitals in Complex Oxides

• 作者: George A. Sawatzky Kateryna Foyevtsova
• 来源期刊: 现代物理(英文)
• 学科: 化学
• 关键词: Electronic Structure of SOLIDS MOLECULAR ORBITALS Complex OXIDES NEGATIVE CHARGE-TRANSFER Insulators
• 年，卷（期）: 2019,（8）
• 页码范围: 953-965
• 页数: 13页
• 分类号: O6

摘要

In view of the growing interest in molecular orbitals (MOs) encountered in certain complex oxides, we review some of their properties from the band theory perspective and provide detailed examples based on real materials. Our discussion includes some technical aspects of identifying MOs in electronic structure calculations and considers cases when MOs can be both orthogonal and non-orthogonal. We also describe orthonormalization of MOs, a procedure converting them into Wannier functions, and discuss the problem of Wannier functions possibly being rather spatially extended and how using MO, rather than atomic orbital, based effective Hamiltonians might be a better choice in describing certain strongly correlated systems as well as systems with strong electron-phonon coupling. Furthermore, we address the problem of strongly correlated MOs and how it can be treated in band theory calculations.