Axial Ligation in Ytterbium(III) DOTAM Complexes Rationalized with Multireference and Ligand-Field ab Initio Calculations

2020 ◽  
Vol 124 (7) ◽  
pp. 1362-1371 ◽  
Author(s):  
Aurora Rodríguez-Rodríguez ◽  
Ángela Arnosa-Prieto ◽  
Isabel Brandariz ◽  
David Esteban-Gómez ◽  
Carlos Platas-Iglesias
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ligand Field ◽  
Axial Ligation

The electronic structure of LaO: Ligand field versus ab initio calculations

1995 ◽  
Vol 103 (18) ◽  
pp. 8004-8013 ◽  
Author(s):  
Joël Schamps ◽  
Mohammed Bencheikh ◽  
Jean‐Claude Barthelat ◽  
Robert W. Field
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ligand Field ◽  
Field Versus

Ligand field fine-tuning on the modulation of the magnetic properties and relaxation dynamics of dysprosium(iii) single-ion magnets (SIMs): synthesis, structure, magnetism and ab initio calculations

2017 ◽  
Vol 5 (6) ◽  
pp. 1369-1382 ◽  
Author(s):  
Sheng Zhang ◽  
Haipeng Wu ◽  
Lin Sun ◽  
Hongshan Ke ◽  
Sanping Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Fine Tuning ◽  
Ligand Field ◽  
Relaxation Dynamics ◽  
Controllable Synthesis

For dysprosium(iii) single-ion magnets (SIMs), it is crucial to explore their controllable synthesis and conduct a systematic theoretical investigation.

scholarly journals Environmental screening and ligand-field effects to magnetism in CrI3 monolayer

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
D. Soriano ◽  
A. N. Rudenko ◽  
M. I. Katsnelson ◽  
M. Rösner
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nearest Neighbor ◽  
Hexagonal Boron Nitride ◽  
Magnetic Moments ◽  
Random Phase ◽  
Exchange Interactions ◽  
Ligand Field ◽  
Hubbard Models ◽  
Microscopic Origin

AbstractWe study the microscopic origin of magnetism in suspended and dielectrically embedded CrI3 monolayer by down-folding minimal generalized Hubbard models from ab initio calculations using the constrained random phase approximation. These models are capable of describing the formation of localized magnetic moments in CrI3 and of reproducing electronic properties of direct ab initio calculations. Utilizing the magnet force theorem, we find a multi-orbital super-exchange mechanism as the origin of magnetism in CrI3 resulting from an interplay between ferro- and anti-ferromagnetic Cr-Cr d coupling channels, which is decisively affected by the ligand p orbitals. We show how environmental screening, such as resulting from encapsulation with hexagonal boron nitride, affects the Coulomb interaction in the film and how this controls its magnetic properties. Driven by a non-monotonic interplay between nearest and next-nearest neighbor exchange interactions we find the magnon dispersion and the Curie temperature to be non-trivially affected by the environmental screening.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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