Zero-field splitting in the isoelectronic aqueous Gd(III) and Eu(II) complexes from a first principles analysis
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2018.02.002
Abstract: Abstract The zero-field splitting (ZFS) of the ground state octet in aqueous Eu(II) and Gd(III) solutions was investigated through multi- configurational quantum chemical calculations and ab initio molecular dynamics (AIMD) simulations. Investigation of the ZFS… read more here.
Keywords: aqueous iii; field splitting; zfs; zero field ... See more keywords
Crystal field splitting of 4f n−1 5d-levels of Ce 3+ and Eu 2+ in nitride compounds
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Luminescence"
DOI: 10.1016/j.jlumin.2017.10.073
Abstract: Abstract Recently a lot of Ce3+/Eu2+-activated nitride and oxonitride phosphors have been explored due to potential or practical application for white-light LEDs. In this paper, data of crystal field splitting of the 4f n−15d-levels of… read more here.
Keywords: ce3 eu2; crystal field; nitride compounds; field splitting ... See more keywords
Implications of direct conversions of crystal field parameters into zero-field splitting ones - Case study: Superposition model analysis for Cr3+ ions at orthorhombic sites in LiKSO4
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Luminescence"
DOI: 10.1016/j.jlumin.2020.117548
Abstract: Abstract Superposition model (SPM) is applied to zero field splitting (ZFS) parameters (ZFSPs) and independently to crystal field parameters (CFPs). Correlation of optical and EMR spectroscopy data increases modeling reliability. The previous modeling SPM/CFP (valid… read more here.
Keywords: field; field splitting; zero field; superposition model ... See more keywords
Determination of the g-, hyperfine coupling- and zero-field splitting tensors in EPR and ENDOR using extended Matlab codes.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of magnetic resonance"
DOI: 10.1016/j.jmr.2021.106956
Abstract: The analysis of single crystal electron magnetic resonance (EMR) data has traditionally been performed using software in programming languages that are difficult to update, are not easily available, or are obsolete. By using a modern… read more here.
Keywords: field splitting; matlab; matlab codes; zero field ... See more keywords
Crystal-field splitting of Ce3+ in narrow-band phosphor SrLiAl3N4
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Rare Earths"
DOI: 10.1016/j.jre.2020.02.012
Abstract: Abstract As a promising narrow-band phosphor, SrLiAl3N4 has a seemingly ultra-small total crystal-field splitting of only 2400 cm−1 with Ce3+ as dopant ions. This paper is devoted to unravel this anomalous phenomenon based on semi-quantitative crystal-field… read more here.
Keywords: field; field splitting; narrow band; crystal field ... See more keywords
From Positive to Negative Zero-Field Splitting in a Series of Strongly Magnetically Anisotropic Mononuclear Metal Complexes.
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.7b01861
Abstract: A series of mononuclear [M(hfa)2(pic)2] (Hhfa = 1,1,1,5,5,5-hexafluoro-2,4-pentanedione; pic = 4-methylpyridine; M = FeII, CoII, NiII, ZnII) compounds were obtained and characterized. The structures of the complexes have been resolved by single-crystal X-ray diffraction, indicating… read more here.
Keywords: positive negative; field; field splitting; zero field ... See more keywords
Structural Indicator to Characterize the Crystal-Field Splitting of Ce3+ in Garnets
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b09322
Abstract: The structure–property relationship is a hot research topic in both chemistry and material science. A structural descriptor has significant applications in machine learning and high-throughput scre... read more here.
Keywords: structural indicator; characterize crystal; field splitting; chemistry ... See more keywords
Single-Ion Magnets with Giant Magnetic Anisotropy and Zero-Field Splitting
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c06119
Abstract: The design of mononuclear molecular nanomagnets exhibiting a huge energy barrier to the reversal of magnetization have seen a surge of interest during the last few decades due to their potential technological applications. More specifically,… read more here.
Keywords: zero field; field splitting; ion magnets; single ion ... See more keywords
Determination of zero-field splitting in Co2+ halide complexes with magnetic and far-IR measurements.
Sign Up to like & getrecommendations! Published in 2017 at "Dalton transactions"
DOI: 10.1039/c7dt01486d
Abstract: Three penta-coordinate Co2+ complexes with halide substitutes were synthesized. Their zero-field splitting (ZFS) parameters were determined by fitting dc magnetic data and far-infrared magneto-transmission spectra. The results gave an unusual case that complexes with heavier… read more here.
Keywords: determination zero; field splitting; zero field; splitting co2 ... See more keywords
Ligand design of zero-field splitting in trigonal prismatic Ni(II) cage complexes.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d1dt02156g
Abstract: Complexes of encapsulated metal ions are promising potential metal-based electron paramagnetic resonance imaging (EPRI) agents due to zero-field splitting. Herein, we synthesize and magnetically characterize a series of five new Ni(II) complexes based on a… read more here.
Keywords: zero field; design zero; ligand design; field splitting ... See more keywords
What controls the magnetic anisotropy in heptacoordinate high-spin cobalt(II) complexes? A theoretical perspective.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d1dt03903b
Abstract: The magnetic anisotropy of sixteen seven-coordinate high-spin CoII complexes with O, N, Cl and I donors was investigated with state-of-the-art ab initio CASSCF/NEVPT2 calculations and compared with experimental data. Based on the nature of the… read more here.
Keywords: high spin; zero field; field splitting; magnetic anisotropy ... See more keywords