Machine Learning-Assisted Accelerated Research of Energy Storage Properties of BaTiO₃–BiMeO₃ Ceramics

ACS Sustainable Chemistry & Engineering, Год журнала: 2025, Номер unknown

Опубликована: Фев. 16, 2025

Язык: Английский

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Strong Second‐Harmonic Generation Responses in Salt‐Inclusion Oxychalcogenides Enabled by the Highly Distorted Polyhedra with Mixed‐Anions

Advanced Optical Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 18, 2025

Abstract Nonlinear optical (NLO) crystals demonstrate notable NLO effects, which are predominantly attributed to their anionic groups. However, the role of cations has long been overlooked. For first time, S 2− , Cl − and O successfully incorporated into two new salt‐inclusion oxychalcogenides, namely, [La 4 3 S][GaGeS 6 O] ( 1 ) 2 ][Ge ), characterized by highly distorted polarizable polycations Notably, they exhibit substantial second‐harmonic generation (SHG) intensities 2.7 3.8 × AgGaS @1700 nm, respectively. To best knowledge, latter represents highest value recorded for all oxychalcogenides constructed from tetrahedral structural units. Crystal structure analysis theoretical calculations reveal that units in host lattice polyhedral guest considerably contributed SHG coefficients. Furthermore, compounds display favorable laser‐induced damage thresholds (4.4 7.2 @1064 nm) along with expanded transparency windows. This finding underscores potential host–guest architectures multiple anions markedly enhancing coefficients, paves way development materials.

Язык: Английский

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The birefringence in orthorhombic and triclinic lead-iodates and the functional basic units' contribution: A first-principles investigation

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 141987 - 141987

Опубликована: Фев. 1, 2025

Язык: Английский

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K₂PbB₅P₃O₁₇: A Mixed-Coordinated Borophosphate with Enhanced Birefringence Driven by the [B₂O₅] Unit

Inorganic Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Фев. 24, 2025

Mixed-coordinated borophosphates containing π-conjugated [BO3] and non-π-conjugated [BO4] [PO4] tetrahedra have been a research hot spot benefiting from their diverse structures the presentation of pre-eminent optical performances. Through high-temperature solution method, new mixed-coordinated borophosphate K2PbB5P3O17 was synthesized. This compound exhibits an unprecedented [B5P3O21] fundamental building block consisting apex-sharing [B3O7], [BO4], units, possessing short ultraviolet cutoff edge 234 nm as well moderate birefringence (0.045@1064 nm). Compared with tetra-coordinated KPbBP2O8 same elemental composition, achieves great enhancement induced by introduction planar [B2O5] unit.

Язык: Английский

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The effect of hydrostatic pressure on the electronic structure and elastic properties of ZGP and CGP crystals

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 142037 - 142037

Опубликована: Март 1, 2025

Язык: Английский

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