@article{nokey,

title = {A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu2+-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor},

author = {R Shafei and P J Strobel and P J Schmidt and D Maganas and W Schnick and F Neese},

url = {http://dx.doi.org/10.1039/D3CP06039J},

doi = {10.1039/D3CP06039J},

issn = {1463-9076},

year  = {2024},

date = {2024-01-18},

journal = {Physical Chemistry Chemical Physics},

volume = {26},

number = {7},

pages = {6277-6291},

abstract = {We have previously presented a computational protocol that is based on an embedded cluster model and operates in the framework of TD-DFT in conjunction with the excited state dynamics (ESD) approach. The protocol is able to predict the experimental absorption and emission spectral shapes of Eu2+-doped phosphors. In this work, the applicability domain of the above protocol is expanded to Eu2+-doped phosphors bearing multiple candidate Eu doping centers. It will be demonstrated that this protocol provides full control of the parameter space that describes the emission process. The stability of Eu doping at various centers is explored through local energy decomposition (LED) analysis of DLPNO-CCSD(T) energies. This enables further development of the understanding of the electronic structure of the targeted phosphors, the diverse interactions between Eu and the local environment, and their impact on Eu doping probability, and control of the emission properties. Hence, it can be employed to systematically improve deficiencies of existing phosphor materials, defined by the presence of various intensity emission bands at undesired frequencies, towards classes of candidate Eu2+-doped phosphors with desired narrow band red emission. For this purpose, the chosen study set consists of three UCr4C4-based narrow-band phosphors, namely the known alkali lithosilicates RbNa[Li3SiO4]2:Eu2+ (RNLSO2), RbNa3[Li3SiO4]4:Eu2+ (RNLSO) and their isotypic nitridolithoaluminate phosphors consisting of CaBa[LiAl3N4]2:Eu2+ (CBLA2) and the proposed Ca3Ba[LiAl3N4]4:Eu2+ (CBLA), respectively. The theoretical analysis presented in this work led us to propose a modification of the CBLA2 phosphor that should have improved and unprecedented narrow band red emission properties. Finally, we believe that the analysis presented here is important for the future rational design of novel Eu2+-doped phosphor materials, with a wide range of applications in science and technology.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Imaging built-in electric fields and light matter by Fourier-precession TEM},

author = {T Lorenzen and B M\"{a}rz and T Xue and A Beyer and K Volz and T Bein and K M\"{u}ller-Caspary},

url = {https://doi.org/10.1038/s41598-024-51423-x},

doi = {10.1038/s41598-024-51423-x},

issn = {2045-2322},

year  = {2024},

date = {2024-01-15},

journal = {Scientific Reports},

volume = {14},

number = {1},

pages = {1320},

abstract = {We report the precise measurement of electric fields in nanostructures, and high-contrast imaging of soft matter at ultralow electron doses by transmission electron microscopy (TEM). In particular, a versatile method based on the theorem of reciprocity is introduced to enable differential phase contrast imaging and ptychography in conventional, plane-wave illumination TEM. This is realised by a series of TEM images acquired under different tilts, thereby introducing the sampling rate in reciprocal space as a tuneable parameter, in contrast to momentum-resolved scanning techniques. First, the electric field of a p\textendashn junction in GaAs is imaged. Second, low-dose, in-focus ptychographic and DPC characterisation of Kagome pores in weakly scattering covalent organic frameworks is demonstrated by using a precessing electron beam in combination with a direct electron detector. The approach offers utmost flexibility to record relevant spatial frequencies selectively, while acquisition times and dose requirements are significantly reduced compared to the 4D-STEM counterpart.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Please Mind the Gap: Highly Condensed P\textendashN Networks in LiP4N7 and Li3−xP6N11−x(NH)x},

author = {S Schneider and S Klenk and S D Kloss and W Schnick},

url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202303251},

doi = {https://doi.org/10.1002/chem.202303251},

issn = {0947-6539},

year  = {2024},

date = {2024-01-04},

urldate = {2023-10-24},

journal = {Chemistry \textendash A European Journal},

volume = {30},

pages = {e202303251},

abstract = {Abstract Alkali nitridophosphates AP4N7 and A3P6N11 (A=Na, K, Rb, Cs) have been known for decades. However, their Li homologues have remained elusive. In this work, the highly condensed lithium (imido)nitridophosphates LiP4N7 and Li3−xP6N11−x(NH)x (x=1.66(3)) were synthesized from LiPN2 and P3N5 in the multianvil press at 10 GPa. They constitute the first lithium nitridophosphates with 3D networks exhibiting a degree of condensation larger than 0.5 and high thermal stability. LiP4N7 crystallizes in the orthorhombic space group P212121 with a=4.5846(6) r{A}},

keywords = {},

pubstate = {published},

tppubtype = {article}

}