Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

Bennett, Joseph W.; Rabe, Karin M.

doi:10.1016/j.jssc.2012.05.013

Cited by 44 publications

(37 citation statements)

References 79 publications

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“…New understanding may then be gleaned from the down-selected compound and become useful for practitioners of first-principles materials-by-design methods that fall outside the mentioned modalities to predict new functional materials. 56 The functionality-directed approach m 3 D is distinct from the high-throughput approach in that if it focuses directly on the subset of materials that has the required target property rather than attempting all combinations. Computationally speaking, the m 3 D approach then focuses on optimization theory and search methods, whereas the high-throughput focuses on fast direct computations and databases.…”

Section: -3mentioning

confidence: 99%

Research Update: Towards designed functionalities in oxide-based electronic materials

2015

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Section: -3mentioning

confidence: 99%

Research Update: Towards designed functionalities in oxide-based electronic materials

2015

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“…Recently, several attempts have been made to find an optimal functional material using high-throughput computational screening. [5][6][7][8] The machine-learning approach presented by G. Pilania 9 is a more accelerated approach to predict properties of large numbers of polymers; however, the prediction accuracy for E g and κ is low for extending the method to other systems. In this study, we perform ab initio calculations on~1800 oxides (except for 3d transition metal oxides) that cover most binary and ternary oxides identified to date and suggest novel candidate high-κ dielectrics suitable for each device type.…”

Section: Introductionmentioning

confidence: 99%

Novel high-κ dielectrics for next-generation electronic devices screened by automated ab initio calculations

et al. 2015

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As the scale of transistors and capacitors in electronics is reduced to less than a few nanometers, leakage currents pose a serious problem to the device's reliability. To overcome this dilemma, high-κ materials that exhibit a larger permittivity and band gap are introduced as gate dielectrics to enhance both the capacitance and block leakage simultaneously. Currently, HfO 2 is widely used as a high-κ dielectric; however, a higher-κ material remains desired for further enhancement. To find new high-κ materials, we conduct a high-throughput ab initio calculation for band gap and permittivity. The accurate and efficient calculation is enabled by newly developed automation codes that fully automate a series of delicate methods in a highly optimized manner. We can, thus, calculate 41800 structures of binary and ternary oxides from the Inorganic Crystal Structure Database and obtain a total property map. We confirm that the inverse correlation relationship between the band gap and permittivity is roughly valid for most oxides. However, new candidate materials exhibit interesting properties, such as large permittivity, despite their large band gaps. Analyzing these materials, we discuss the origin of large κ values and suggest design rules to find new high-κ materials that have not yet been discovered.

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“…Any insulator known experimentally to have both a polar and a non-polar phase has likely already been recognized as a potential ferroelectric, necessitating a search for new structures of known compounds. However, systematically searching all insulating compounds for possible new phases is too computationally demanding to attempt systematically.In this work, we employ two strategies to identify new ferroelectrics, which we apply to a much larger range of materials than related previous searches [1,10,14,[27][28][29][30][31][32][33][34]. In the first strategy, aimed at finding proper ferroelectrics, we start with a list of experimentally known non-polar transition metal oxides, nitrides, and sulfides, and we perform a Γ-point phonon calculation, looking for materials with unstable polar modes.…”

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confidence: 99%

High-throughput first-principles search for new ferroelectrics

Garrity

2018

Phys. Rev. B

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We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start with non-polar materials and look for unrecognized energylowering polar distortions. In the second strategy, we consider polar materials and look for related higher symmetry structures. In both cases, if we find new structures with the correct symmetries that are also close in energy to experimentally known structures, then the material is likely to be switchable in an external electric field, making it a candidate ferroelectric. We find sixteen candidate materials, with variety of properties that are rare in typical ferroelectrics, including large polarization, hyperferroelectricity, antiferroelectricity, and multiferroism.Ferroelectrics, which are materials that have a ground state polar phase that can be switched to a symmetryequivalent structure by the application of an external electric field, have been studied and used in applications for many years. Much of the attention on ferroelectrics has focused on prototypical examples from the perovskite oxides, like PbTiO 3 and BiFeO 3 . However, in recent years, there has been a renewed theoretical and experimental interest in discovering and understanding the properties of new ferroelectric materials [1][2][3][4][5][6][7][8][9][10][11][12][13][14]. These new materials have shown a variety of new or rare behaviors, including hybrid improper ferroelectricity, hyperferroelectricity, topological defects/domain walls, etc. In addition, there is interest in and need for ferroelectrics with improved functionality for various applications, including magnetoelectrics, Pb-free piezoelectrics, room temperature multiferroics, solar energy converters, silicon compatible ferroelectrics, ferroelectric catalysts, etc. [15][16][17][18][19][20] High-throughput first principles density functional theory (DFT) calculations have been used increasingly in recent years as a tool for materials discovery and screening [21][22][23][24][25][26]. DFT calculations using semilocal functionals are generally reliable tools for computing ground state properties and the energy differences between closely related phases, which is the primary screening tool needed to identify ferroelectrics. The main obstacle to finding new ferroelectric materials computationally is identifying the relevant polar and non-polar structures to consider. Any insulator known experimentally to have both a polar and a non-polar phase has likely already been recognized as a potential ferroelectric, necessitating a search for new structures of known compounds. However, systematically searching all insulating compounds for possible new phases is too computationally demanding to attempt systematically.In this work, we employ two strategies to identify new ferroelectrics, which we apply to a much larger range of materials than related previous searches [1,10,14,[27][28][29][30][31][32][33][34...

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Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

Cited by 44 publications

References 79 publications

Research Update: Towards designed functionalities in oxide-based electronic materials

Research Update: Towards designed functionalities in oxide-based electronic materials

Novel high-κ dielectrics for next-generation electronic devices screened by automated ab initio calculations

High-throughput first-principles search for new ferroelectrics

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