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Uncovering vacuum level in infinite solid by real-space potential-unfolding
- Source :
- Phys. Rev. B 103, 235202 (2021)
- Publication Year :
- 2019
-
Abstract
- Although real materials are finite in size, electronic structure theory is built on the assumption of infinitely large solid, which led to a longstanding controversy: where is the vacuum level? Here, we introduce an analytic real-space potential-unfolding approach to uncover the vacuum level in infinitely large solid. First-principles calculations show that, in the absence of a physical surface, the bulk band structure, often measured with respect to an average bulk potential, is offset by a hereto unknown and orientation-dependent bulk quadrupole with respect to the vacuum level. By identifying intrinsic contributions of a bulk solid to its surface and interface properties, our theory eliminates the ambiguities surrounding the physical origin of the band alignment between matters.
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Journal :
- Phys. Rev. B 103, 235202 (2021)
- Publication Type :
- Report
- Accession number :
- edsarx.1906.10162
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevB.103.235202