First-Principles Prediction of Structural Distortions in the Cuprates and Their Impact on the Electronic Structure
Materials-realistic microscopic theoretical descriptions of copper-based superconductors are challenging due to their complex crystal structures combined with strong electron interactions. Here, we demonstrate how density functional theory can accurately describe key structural, electronic, and magn...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2024-12-01
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| Series: | Physical Review X |
| Online Access: | http://doi.org/10.1103/PhysRevX.14.041053 |