Exploring energy landscapes of charge multipoles using constrained density functional theory
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method allows selective control of specific multipoles, facilitating a...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2023-09-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.5.033172 |