First-principles calculations of electronic structure
Abstract
The emergence of high-mobility at provides a fertile platform for exploring emergent quantum phenomena and next-generation oxide electronics. Here, using first-principles density functional theory (DFT) calculations, we uncover the microscopic origin of the formed at the interface between insulators. Despite both constituents being insulating in bulk, the heterostructure develops robust metallicity at the interface, in agreement with experimental observations. This charge redistribution stabilizes at the interface. The electronic states forming enforcing carrier motion strictly within the interfacial plane. Remarkably, the spin-up parabolic band hosting the 2DEG exhibits an exceptionally small effective mass -- indicating the potential for significantly enhanced carrier mobility. Furthermore, the calculated interfacial electron density exceeds that of by nearly an order of magnitude, consistent with experimental measurement. These findings identify the heterostructure as a compelling platform for realizing and open new avenues for engineering correlated oxide interfaces for quantum electronic applications.
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BibTeX
@misc{das2026firstprinciples,
title = {{First-principles calculations of electronic structure}},
author = {Arpan Das},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2606.04252},
eprint = {2606.04252},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2606.04252},
}
RIS
TY - UNPB
TI - First-principles calculations of electronic structure
AU - Arpan Das
PY - 2026
DA - 2026/09/23
PB - arXiv
DO - 10.48550/arxiv.2606.04252
UR - https://arxiv.org/abs/2606.04252
AB - The emergence of high-mobility at provides a fertile platform for exploring emergent quantum phenomena and next-generation oxide electronics. Here, using first-principles density functional theory (DFT) calculations, we uncover the microscopic origin of the formed at the interface between insulators. Despite both constituents being insulating in bulk, the heterostructure develops robust metallicity at the interface, in agreement with experimental observations. This charge redistribution stabilizes at the interface. The electronic states forming enforcing carrier motion strictly within the interfacial plane. Remarkably, the spin-up parabolic band hosting the 2DEG exhibits an exceptionally small effective mass -- indicating the potential for significantly enhanced carrier mobility. Furthermore, the calculated interfacial electron density exceeds that of by nearly an order of magnitude, consistent with experimental measurement. These findings identify the heterostructure as a compelling platform for realizing and open new avenues for engineering correlated oxide interfaces for quantum electronic applications.
ER -