Examining the Effect of Matrix Composition in Nanocomposite Dielectric Oxides Using Wannier Centers
Abstract
Dielectric permittivity is a crucial parameter when designing materials for high energy-density capacitors. Alkaline earth metal oxides are a class of materials with relatively large band gaps and permittivities. Furthermore, introducing metallic nanoparticle inclusions into an oxide matrix provides a reserve of polarizable electrons that in some cases leads to enhancements in permittivity. Herein, we use the displacement of Wannier centers to examine the contributions to permittivity enhancement in four alkaline earth oxide matrices, MgO, CaO, SrO, and BaO, containing molecular-scale Ag8 inclusions. We competing smooth trends in the relative contributions of the inclusion and matrix to the permittivity enhancement as the identity of the matrix cation is changed. In particular, the delocalization of electrons at the interface between matrix and inclusion is found to increase with the matrix lattice constant, resulting in larger electronic polarization of the inclusions. Meanwhile, the dynamic coupling of inclusion and matrix ionic polarization, as measured through changes in the Born effective charges from bulk, decreases as the lattice constant increases. In the end, optimizing permittivity enhancement is seen to be closely tied to the lattice match between the inclusion and host matrix.
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BibTeX
@misc{henderson2026examining,
title = {{Examining the Effect of Matrix Composition in Nanocomposite Dielectric Oxides Using Wannier Centers}},
author = {Brett Henderson and Irina Paci},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15010919/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010919/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Examining the Effect of Matrix Composition in Nanocomposite Dielectric Oxides Using Wannier Centers
AU - Brett Henderson
AU - Irina Paci
PY - 2026
DA - 2026/10/22
PB - ChemRxiv
DO - 10.26434/chemrxiv.15010919/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010919/v1
AB - Dielectric permittivity is a crucial parameter when designing materials for high energy-density capacitors. Alkaline earth metal oxides are a class of materials with relatively large band gaps and permittivities. Furthermore, introducing metallic nanoparticle inclusions into an oxide matrix provides a reserve of polarizable electrons that in some cases leads to enhancements in permittivity. Herein, we use the displacement of Wannier centers to examine the contributions to permittivity enhancement in four alkaline earth oxide matrices, MgO, CaO, SrO, and BaO, containing molecular-scale Ag8 inclusions. We competing smooth trends in the relative contributions of the inclusion and matrix to the permittivity enhancement as the identity of the matrix cation is changed. In particular, the delocalization of electrons at the interface between matrix and inclusion is found to increase with the matrix lattice constant, resulting in larger electronic polarization of the inclusions. Meanwhile, the dynamic coupling of inclusion and matrix ionic polarization, as measured through changes in the Born effective charges from bulk, decreases as the lattice constant increases. In the end, optimizing permittivity enhancement is seen to be closely tied to the lattice match between the inclusion and host matrix.
ER -