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Machine learning bandgaps of double perovskites [PDF]
Scientific Reports, 2016 AbstractThe ability to make rapid and accurate predictions on bandgaps of double perovskites is of much practical interest for a range of applications. While quantum mechanical computations for high-fidelity bandgaps are enormously computation-time intensive and thus impractical in high throughput studies, informatics-based statistical learning ...
G. Pilania +5 more
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Orbital ordering and magnetic structures in $\LMFO$ and $\LWFO$ double perovskites [PDF]
, 2004 We analyzed the possible magnetic and orbital orderings of double perovskites, using a simple extension of the double exchange model well suited for these compounds. Orbital ordering is favored by the on site repulsion at the Fe ions.
Guinea, F., Taraphder, A.
core +1 more source
Multiferroic Compounds with Double-Perovskite Structures [PDF]
Materials, 2011 New multiferroic compounds with double-perovskite structures were synthesized. Bi2NiMnO6 was synthesized in bulk form by high-pressure synthesis and also in a thin-film form by epitaxial growth. The material showed both ferromagnetic and ferroelectric properties, i.e., the multiferroic property at low temperature.
Shimakawa, Yuichi +2 more
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Magnetic model for the ordered double perovskites [PDF]
Physical Review B, 2009 12 pages latex, 10 ...
Sanyal, Prabuddha, Majumdar, Pinaki
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Communications Materials, 2021 Halide perovskites recently attracted wide attention for light emitting applications. Here, octahedral distortion in halide double perovskites Cs2AgMCl6, induced by the mixture of trivalent M-cations Bi3+, In3+, and Sb3+, gives rise to enhanced white ...
Tamilselvan Appadurai +5 more
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Two-Dimensional Halide Pb-Perovskite–Double Perovskite Epitaxial Heterostructures
Journal of the American Chemical Society, 2023 Epitaxial heterostructures of two-dimensional (2D) halide perovskites offer a new platform for studying intriguing structural, optical, and electronic properties. However, difficulties with the stability of Pb- and Sn-based heterostructures have repeatedly slowed the progress.
Singh, Ajeet +10 more
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Optical Materials: X, 2021 The Duffy's model is reformulated for Sb3+ and Bi3+ in cubic chloro- and bromo-elpasolites with « 0D » perovskite structure. The new equation allows calculating the energy of the first s2 → s1p1 electron transition from crystal structure data. The Stokes
Philippe Boutinaud
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Mathematical modeling of the perovskite and double perovskite crystal structures
Izvestiya Vysshikh Uchebnykh Zavedenii. Materialy Elektronnoi Tekhniki = Materials of Electronics Engineering, 2022 The paper considers the problem of modeling materials with the crystal structure of perovskite and double perovskite. Due to the high complexity of obtaining micro- and nanoscale objects, data on the structure and properties of such materials are especially important.
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Machine learning for perovskite materials design and discovery
npj Computational Materials, 2021 The development of materials is one of the driving forces to accelerate modern scientific progress and technological innovation. Machine learning (ML) technology is rapidly developed in many fields and opening blueprints for the discovery and rational ...
Qiuling Tao +3 more
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Impacts of cation ordering on bandgap dispersion of double perovskites
APL Materials, 2018 Double perovskites using dual metal cations are promising candidates for Pb-free perovskites. This study shows that the electronic structures of double perovskites (A2B+B3+X6) can be significantly modulated by cation ordering changes.
Jongseob Kim +5 more
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