Mechanism of charge transfer and electrostatic field fluctuations in complex metallic alloys
Abstract
Complex metallic alloys exhibit rich disorder-driven electronic, magnetic, and vibrational behavior arising from strong chemical disorder, leading to unconventional structure-property relationships with applications in extreme-environment materials, catalysis, spintronics, and thermoelectrics. Despite their technological relevance, the microscopic nature of charge redistribution and electrostatic fluctuations in chemically disordered alloys remains incompletely understood. Here, we develop a theoretical framework that uncovers universal statistical trends of disorder-driven charge transfer and Madelung-field fluctuations. Our analytical formalism demonstrates that local charge transfer and electrostatic potentials exhibit Gaussian-like statistics and universal linear charge-potential (qV) correlations emerging directly from the underlying disorder landscape. We identify the physical origin of these correlations in the interplay between electronic screening and impurity scattering and show how their statistical properties depend on carrier density, disorder strength, and compositional complexity. We further derive scaling relations governing qV trends across binary and multicomponent alloys, including high-entropy materials. Large-supercell density-functional theory (DFT) calculations show good quantitative agreement with the predicted statistical behavior for representative metallic alloys. Our results provide a computationally efficient framework for incorporating disorder-driven electrostatic fluctuations into effective-medium electronic-structure theories and establish a statistical-physics foundation for the predictive design of complex alloys.
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BibTeX
@misc{ho2026mechanism,
title = {{Mechanism of charge transfer and electrostatic field fluctuations in complex metallic alloys}},
author = {Wai-Ga D. Ho and Wasim Raja Mondal and Swarnava Ghosh and Hanna Terletska and Ka-Ming Tam and Mariia Karabin and Markus Eisenbach and Yang Wang and Vladimir Dobrosavljević},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.21065},
eprint = {2609.21065},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.21065},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Mechanism of charge transfer and electrostatic field fluctuations in complex metallic alloys
AU - Wai-Ga D. Ho
AU - Wasim Raja Mondal
AU - Swarnava Ghosh
AU - Hanna Terletska
AU - Ka-Ming Tam
AU - Mariia Karabin
AU - Markus Eisenbach
AU - Yang Wang
AU - Vladimir Dobrosavljević
PY - 2026
DA - 2026/09/17
PB - arXiv
DO - 10.48550/arxiv.2609.21065
UR - https://arxiv.org/abs/2609.21065
AB - Complex metallic alloys exhibit rich disorder-driven electronic, magnetic, and vibrational behavior arising from strong chemical disorder, leading to unconventional structure-property relationships with applications in extreme-environment materials, catalysis, spintronics, and thermoelectrics. Despite their technological relevance, the microscopic nature of charge redistribution and electrostatic fluctuations in chemically disordered alloys remains incompletely understood. Here, we develop a theoretical framework that uncovers universal statistical trends of disorder-driven charge transfer and Madelung-field fluctuations. Our analytical formalism demonstrates that local charge transfer and electrostatic potentials exhibit Gaussian-like statistics and universal linear charge-potential (qV) correlations emerging directly from the underlying disorder landscape. We identify the physical origin of these correlations in the interplay between electronic screening and impurity scattering and show how their statistical properties depend on carrier density, disorder strength, and compositional complexity. We further derive scaling relations governing qV trends across binary and multicomponent alloys, including high-entropy materials. Large-supercell density-functional theory (DFT) calculations show good quantitative agreement with the predicted statistical behavior for representative metallic alloys. Our results provide a computationally efficient framework for incorporating disorder-driven electrostatic fluctuations into effective-medium electronic-structure theories and establish a statistical-physics foundation for the predictive design of complex alloys.
ER -