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Rational design of inorganic dielectric materials with expected permittivity.

Xie C, Oganov AR, Dong D, Liu N, Li D, Debela TT - Sci Rep (2015)

Bottom Line: It is found that functional structure blocks (FSBs) are helpful in rational design of inorganic dielectrics with expected permittivity.To achieve this, coordination polyhedra are parameterized as FSBs and a simple empirical model to evaluate permittivity based on these FSB parameters is proposed.Using this model, a wide range of examples including ferroelectric, high/low permittivity materials are discussed, resulting in several candidate materials for experimental follow-up.

View Article: PubMed Central - PubMed

Affiliation: International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, P.R. China.

ABSTRACT
Techniques for rapid design of dielectric materials with appropriate permittivity for many important technological applications are urgently needed. It is found that functional structure blocks (FSBs) are helpful in rational design of inorganic dielectrics with expected permittivity. To achieve this, coordination polyhedra are parameterized as FSBs and a simple empirical model to evaluate permittivity based on these FSB parameters is proposed. Using this model, a wide range of examples including ferroelectric, high/low permittivity materials are discussed, resulting in several candidate materials for experimental follow-up.

No MeSH data available.


Parameters α/V and η/V.Comparison between parameters (α/V and η/V) of many MgO, Al2O3, and SiO2 phases calculated from DFPT and those estimated by using αi, ηi, and Vi values of coordination polyhedron i.
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f3: Parameters α/V and η/V.Comparison between parameters (α/V and η/V) of many MgO, Al2O3, and SiO2 phases calculated from DFPT and those estimated by using αi, ηi, and Vi values of coordination polyhedron i.

Mentions: The corresponding () values are comparable to those calculated from DFPT approach (see Fig. 3). In this way, permittivity of a hypothetical structure can be reasonably evaluated.


Rational design of inorganic dielectric materials with expected permittivity.

Xie C, Oganov AR, Dong D, Liu N, Li D, Debela TT - Sci Rep (2015)

Parameters α/V and η/V.Comparison between parameters (α/V and η/V) of many MgO, Al2O3, and SiO2 phases calculated from DFPT and those estimated by using αi, ηi, and Vi values of coordination polyhedron i.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4663754&req=5

f3: Parameters α/V and η/V.Comparison between parameters (α/V and η/V) of many MgO, Al2O3, and SiO2 phases calculated from DFPT and those estimated by using αi, ηi, and Vi values of coordination polyhedron i.
Mentions: The corresponding () values are comparable to those calculated from DFPT approach (see Fig. 3). In this way, permittivity of a hypothetical structure can be reasonably evaluated.

Bottom Line: It is found that functional structure blocks (FSBs) are helpful in rational design of inorganic dielectrics with expected permittivity.To achieve this, coordination polyhedra are parameterized as FSBs and a simple empirical model to evaluate permittivity based on these FSB parameters is proposed.Using this model, a wide range of examples including ferroelectric, high/low permittivity materials are discussed, resulting in several candidate materials for experimental follow-up.

View Article: PubMed Central - PubMed

Affiliation: International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, P.R. China.

ABSTRACT
Techniques for rapid design of dielectric materials with appropriate permittivity for many important technological applications are urgently needed. It is found that functional structure blocks (FSBs) are helpful in rational design of inorganic dielectrics with expected permittivity. To achieve this, coordination polyhedra are parameterized as FSBs and a simple empirical model to evaluate permittivity based on these FSB parameters is proposed. Using this model, a wide range of examples including ferroelectric, high/low permittivity materials are discussed, resulting in several candidate materials for experimental follow-up.

No MeSH data available.