Large Magnetic Anisotropy in Linear CoII Complexes – Ab Initio Investigation of the Roles of Ligand Field, Structural Distortion, and Conformational Dynamics
Sign Up to like & getrecommendations! Published in 2017 at "European Journal of Inorganic Chemistry"
DOI: 10.1002/ejic.201601192
Abstract: Linear or near linear bicoordinated mononuclear Co(II) complexes are studied as potential single molecule magnets due to the strong spin-orbit constant of Co(II) and its low coordination number that retains the metal orbital angular momentum… read more here.
Keywords: distortion conformational; structural distortion; ligand field; magnetic anisotropy ... See more keywords
Intrinsic structural distortion assisted optical and magnetic properties of orthorhombic rare-earth perovskite La1-xEuxCrO3: Effect of t-e hybridization
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2020.156748
Abstract: Abstract Nanocrystalline orthochromatic perovskite structured La1-xEuxCrO3 (x = 0.0, 0.01, 0.03 and 0.05) compounds have been prepared via a solid-state reaction method calcined at a temperature 1200 °C. Here, we investigate the influence of Eu3+ on the structural,… read more here.
Keywords: intrinsic structural; la1 xeuxcro3; properties orthorhombic; magnetic properties ... See more keywords
Structural Distortion and Dielectric Permittivities of KCoO2-Type Layered Nitrides Ca1-xSrxTiN2.
Sign Up to like & getrecommendations! Published in 2020 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.0c00931
Abstract: Among the KCoO2-type phases, the orthorhombic layered nitride CaTiN2 is a newly reported high dielectric permittivity material (εr ∼ 1300-2500 within 104-106 Hz from 80 to 450 K) while the tetragonal SrTiN2 is reported to… read more here.
Keywords: dielectric permittivity; structural distortion; ca1 xsrxtin2; kcoo2 type ... See more keywords
Structural Distortion-Modulated Magnetic and Dielectric Properties in Nonstoichiometric Yb2-xTi2O7-δ Pyrochlore.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c01208
Abstract: Rare-earth titanate pyrochlores have attracted considerable attention for their unique magnetic frustration. Among those compounds, Yb2Ti2O7, a candidate for quantum spin ice, has been extensively studied in its magnetic ground state. However, works on its… read more here.
Keywords: nonstoichiometric yb2; yb2 xti2o7; structural distortion; distortion ... See more keywords
Pseudo-Jahn-Teller Effect-Regulated Structural Distortion in WNb12O33 Triggering Highly Stable and Fast-Charge Lithium Storage.
Sign Up to like & getrecommendations! Published in 2025 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.5c01312
Abstract: WNb12O33 with a ReO3 shear structure offers high lithium storage capacity but suffers from poor electron/ion transport. Hence, exploring an effective strategy aimed at enhancing intrinsic conductivity while maintaining a robust crystal framework is a… read more here.
Keywords: structural distortion; jahn teller; lithium storage; pseudo jahn ... See more keywords
Influence of Structural Distortion and Lattice Dynamics on Li-Ion Diffusion in Li3OCl1–xBrx Superionic Conductors
Sign Up to like & getrecommendations! Published in 2021 at "ACS Applied Energy Materials"
DOI: 10.1021/acsaem.0c02519
Abstract: The antiperovskite superionic conductors Li3OCl and Li3OBr show great differences in ionic conductivity. The more polarizable Li3OBr shows a lower ionic conductivity than Li3OCl, contradicting the ... read more here.
Keywords: structural distortion; superionic conductors; influence structural; distortion lattice ... See more keywords
Strong Second Harmonic Generation in a Tungsten Bronze Oxide by Enhancing Local Structural Distortion.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.0c00133
Abstract: To discover the nonlinear optical (NLO) materials with strong second harmonic generation (SHG), the design of NLO-active molecular units with large polarization is considered as a common strategy. Herein, we propose that the local structural… read more here.
Keywords: tungsten bronze; harmonic generation; structural distortion; local structural ... See more keywords
Photoinduced Vibrations Drive Ultrafast Structural Distortion in Lead Halide Perovskite
Sign Up to like & getrecommendations! Published in 2020 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.0c03970
Abstract: The success of organic–inorganic perovskites in optoelectronics is dictated by the complex interplay between various underlying microscopic phenomena. The structural dynamics of organic cations and the inorganic sublattice after photoexcitation are hypothesized to have a… read more here.
Keywords: perovskite; inorganic sublattice; cation; structural distortion ... See more keywords
Confluence of structural distortion and A -site composition in the band gaps of perovskite niobate and tantalate photocatalysts
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.100.045202
Abstract: The effects of structural distortion and $A$-site composition on the band gaps and band-edge orbitals of perovskite niobate and tantalate photocatalysts are explored using density-functional theory and crystal-field theory. When filled $d$ orbitals are introduced… read more here.
Keywords: distortion site; site; structural distortion; band ... See more keywords
Doping-driven structural distortion in the bilayer iridate ( Sr 1 − x La x ) 3 Ir 2 O 7
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.174109
Abstract: Neutron single-crystal diffraction and rotational anisotropy optical second harmonic generation data are presented resolving the nature of the structural distortion realized in electron-doped (Sr_(1−x)La_x)_3Ir_2O_7 with x = 0.035 and x = 0.071. Once electrons are… read more here.
Keywords: doping driven; structural distortion; distortion; driven structural ... See more keywords
Chemical-pressure-driven orthorhombic distortion and significant enhancement of ferroelectricpolarization in Ca$_{1−x}$La$_{x}$BaCo$_{4}$O$_{7} (x < 0.05)$
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.184428
Abstract: We report significant correlation of the multiferroic order and ferroelectric polarization to the orthorhombic structural distortion for Ca1−xLaxBaCo4O7 (x ≤ 0.05). Analysis of the synchrotron diffraction studies reveal that La doping increases considerable structural distortion,… read more here.
Keywords: chemical pressure; distortion; structural distortion; polarization ... See more keywords