Limits...
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.


Lattice permittivity εL.Comparison between lattice permittivity εL of 95 compounds obtained by using the present simplified semi-empirical model and those calculated from DFPT.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4663754&req=5

f4: Lattice permittivity εL.Comparison between lattice permittivity εL of 95 compounds obtained by using the present simplified semi-empirical model and those calculated from DFPT.

Mentions: We have calculated of 95 compounds using values of these 26 coordination polyhedra. Some of these compounds are listed in Table 2. The complete list of compounds can be found as Supplementary Tables Is and IIs. We compare values of these 95 compounds with those calculated from DFPT approach (see Fig. 4). The agreement between the two data sets is good. However, there are two deviating structures, P42/nmc HfO2 and Pbnm MgSiO3, for which the actual is much higher than that from our model. We found that the “unusual” enhancement of is related to large values. This may originate from low-frequency polar phonon modes, which means that these two structures can be close to a ferroelectric instability.


Rational design of inorganic dielectric materials with expected permittivity.

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

Lattice permittivity εL.Comparison between lattice permittivity εL of 95 compounds obtained by using the present simplified semi-empirical model and those calculated from DFPT.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f4: Lattice permittivity εL.Comparison between lattice permittivity εL of 95 compounds obtained by using the present simplified semi-empirical model and those calculated from DFPT.
Mentions: We have calculated of 95 compounds using values of these 26 coordination polyhedra. Some of these compounds are listed in Table 2. The complete list of compounds can be found as Supplementary Tables Is and IIs. We compare values of these 95 compounds with those calculated from DFPT approach (see Fig. 4). The agreement between the two data sets is good. However, there are two deviating structures, P42/nmc HfO2 and Pbnm MgSiO3, for which the actual is much higher than that from our model. We found that the “unusual” enhancement of is related to large values. This may originate from low-frequency polar phonon modes, which means that these two structures can be close to a ferroelectric instability.

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.