Understanding dielectric and optical responses of metal-oxides and silicates is increasingly important in multifunctional materials for electronic and optical applications, especially as these materials miniaturize and reach the quantum scale.

Previously we modeled the polarization of molecular-scale silver inclusions in a magnesium oxide matrix on permittivity (dielectric constant κ), using the Modern Theory of Polarization and Car-Parinello Molecular Dynamics (CPMD) in the QuantumEspressso code.  The introduction of metal cluster dopants and molecular-scale inclusions (<30 atoms) in a dielectric matrix provided an opportunity for tunable field-response properties a challenge to accurately model computationally due to electron correlation effects when considering the full electronic and ionic polarization. The quantum properties of these metallic nanoparticles depend strongly on their size and shape, a characteristic that can be exploited in changing the response properties of a material, whereas the small nanoparticle size can help limit the issues of conduction and current leakage.

Here we expand our model to various metal oxides (MgO, TiO2, SiO2 etc..) doped with transition metal molecular nanoparticles (mNP’s) inclusions as well as effects of structural changes and oxygen vacancies in the interfacial region. The quantum properties of these metallic nanoparticles depend strongly on their size and shape, a characteristic that can be exploited in changing the response properties of a material. We established several trends as well as identified issues with modeling including quantum of polarization effects and interfacial structural defects.