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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.


Volume V.Comparison between volume V (in Å3) of many MgO, Al2O3, and SiO2 compounds calculated from DFPT and those derived from optimal Vi values reported for coordination polyhedron i.
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f2: Volume V.Comparison between volume V (in Å3) of many MgO, Al2O3, and SiO2 compounds calculated from DFPT and those derived from optimal Vi values reported for coordination polyhedron i.

Mentions: Our model can also be extended to evaluate permittivity of a hypothetical structure, for which only the types of coordination polyhedra are given. To achieve this, we define volume for each type of coordination polyhedron i, and determine optimal values in the same way as for and (as listed in Table 1). The addition of of coordination polyhedron i can reproduce volume of a structure well (as shown in Fig. 2). Then the () values of a structure can be obtained from:


Rational design of inorganic dielectric materials with expected permittivity.

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

Volume V.Comparison between volume V (in Å3) of many MgO, Al2O3, and SiO2 compounds calculated from DFPT and those derived from optimal Vi values reported for coordination polyhedron i.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f2: Volume V.Comparison between volume V (in Å3) of many MgO, Al2O3, and SiO2 compounds calculated from DFPT and those derived from optimal Vi values reported for coordination polyhedron i.
Mentions: Our model can also be extended to evaluate permittivity of a hypothetical structure, for which only the types of coordination polyhedra are given. To achieve this, we define volume for each type of coordination polyhedron i, and determine optimal values in the same way as for and (as listed in Table 1). The addition of of coordination polyhedron i can reproduce volume of a structure well (as shown in Fig. 2). Then the () values of a structure can be obtained from:

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.