1. Accurate Description of Charge-Orbital-Spin in Complex Functional Materials
- Author
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Ke, Da, Sun, Jianwei, and Zhang, Yubo
- Subjects
Condensed Matter - Materials Science ,Condensed Matter - Strongly Correlated Electrons - Abstract
Complex materials, characterized by geometrical or electronic complexities, catalyze the emergence of various intriguing functionalities. At the atomic level, these materials typically feature intricate and competing bond orders associated with d-orbitals, providing a rich test bed for assessing the capabilities of density functional theory (DFT). The Strongly Constrained and Appropriately Normed (SCAN) functional has been shown to outperform traditional density functionals in modeling a diverse range of chemical bonds, marking a significant advancement in DFT. Here, we investigate the effectiveness of SCAN in simulating the electronic properties of displacive ferroelectrics, magnetoelectric multiferroics, and cuprate high-temperature superconductors, which encompass a broad spectrum of bonding characteristics. We demonstrate how SCAN addresses challenging simulations involving (1) anisotropic bonding with geometrical symmetry breaking, (2) bonding hybridization of localized open d-shells, and (3) variable electronic states on the boundary of localization-insulator to itinerant-metal transitions. We also show how the advanced functional captures the complex bonds by analyzing the intricate electron densities, offering an intuitive understanding of SCAN's operational principles. Our insights have practical implications for the computational materials science community, potentially guiding the broader adoption of SCAN in modeling complex functional materials.
- Published
- 2024