scholarly journals Shape effects on the cluster spreading process of spin-crossover compounds analyzed within an elastic model with Eden and Kawasaki dynamics

2015 ◽  
Vol 91 (10) ◽  
Author(s):  
Cristian Enachescu ◽  
Masamichi Nishino ◽  
Seiji Miyashita ◽  
Kamel Boukheddaden ◽  
François Varret ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Elastic Model ◽  
Kawasaki Dynamics ◽  
Spreading Process ◽  
Shape Effects

scholarly journals Pressure-induced two-step spin crossover in a double-layered elastic model

2017 ◽  
Vol 96 (17) ◽  
Author(s):  
Daisuke Taniguchi ◽  
Jun Okabayashi ◽  
Chisa Hotta
Keyword(s):  
Spin Crossover ◽  
Elastic Model

Cluster evolution in spin crossover systems observed in the frame of a mechano-elastic model

2010 ◽  
Vol 91 (2) ◽  
pp. 27003 ◽  
Author(s):  
C. Enachescu ◽  
M. Nishino ◽  
S. Miyashita ◽  
A. Hauser ◽  
A. Stancu ◽  
...  
Keyword(s):  
Spin Crossover ◽  
Elastic Model ◽  
Cluster Evolution

Study of the relaxation in diluted spin crossover molecular magnets in the framework of the mechano-elastic model

2011 ◽  
Vol 109 (7) ◽  
pp. 07B111 ◽  
Author(s):  
Cristian Enachescu ◽  
Laurentiu Stoleriu ◽  
Alexandru Stancu ◽  
Andreas Hauser
Keyword(s):  
Spin Crossover ◽  
Molecular Magnets ◽  
Elastic Model

Properties of the low-spin high-spin interface during the relaxation of spin-crossover materials, investigated through an electro-elastic model

2013 ◽  
Vol 139 (19) ◽  
pp. 194706 ◽  
Author(s):  
A. Slimani ◽  
K. Boukheddaden ◽  
F. Varret ◽  
M. Nishino ◽  
S. Miyashita
Keyword(s):  
High Spin ◽  
Spin Crossover ◽  
Elastic Model

Multislice calculations for quasi-periodic and non-periodic objects

1990 ◽  
Vol 48 (4) ◽  
pp. 138-139
Author(s):  
R. Herrera ◽  
A. Gómez
Keyword(s):  
Electron Diffraction ◽  
Computer Simulations ◽  
Periodic Table ◽  
Amorphous Materials ◽  
Space Group ◽  
Essential Step ◽  
Shape Effects ◽  
Atomic Scattering ◽  
Diffraction Patterns ◽  
Periodic Continuation

Computer simulations of electron diffraction patterns and images are an essential step in the process of structure and/or defect elucidation. So far most programs are designed to deal specifically with crystals, requiring frequently the space group as imput parameter. In such programs the deviations from perfect periodicity are dealt with by means of “periodic continuation”.However, for many applications involving amorphous materials, quasiperiodic materials or simply crystals with defects (including finite shape effects) it is convenient to have an algorithm capable of handling non-periodicity. Our program “HeGo” is an implementation of the well known multislice equations in which no periodicity assumption is made whatsoever. The salient features of our implementation are: 1) We made Gaussian fits to the atomic scattering factors for electrons covering the whole periodic table and the ranges [0-2]Å−1 and [2-6]Å−1.

Spin-crossover in an iron(iii) complex showing a broad thermal hysteresis

2021 ◽  
Author(s):  
Cyril Rajnák ◽  
Romana Mičová ◽  
Ján Moncoľ ◽  
Ľubor Dlháň ◽  
Christoph Krüger ◽  
...  
Keyword(s):  
Schiff Base ◽  
Schiff Base Ligand ◽  
Spin Crossover ◽  
Thermal Hysteresis ◽  
Mononuclear Complex ◽  
Hysteresis Width ◽  
Thermally Induced

A pentadentate Schiff-base ligand 3,5Cl-L2− and NCSe− form a iron(iii) mononuclear complex [Fe(3,5Cl-L)(NCSe)], which shows a thermally induced spin crossover with a broad hysteresis width of 24 K between 123 K (warming) and 99 K (cooling).

Dynamic and static muon-spin relaxation observed above and below the spin-crossover in Fe(II) complexes

2004 ◽  
Vol 114 ◽  
pp. 601-605 ◽  
Author(s):  
S. J. Blundell ◽  
T. Lancaster ◽  
F. L. Pratt ◽  
C. A. Steer ◽  
M. L. Brooks ◽  
...  
Keyword(s):  
Spin Relaxation ◽  
Spin Crossover ◽  
Muon Spin ◽  
Muon Spin Relaxation

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Function Calculations

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Coupling Constants ◽  
Spin Projection ◽  
Coupling Constant ◽  
Projection Model ◽  
Functional Theory

This work evaluates the quality of exchange coupling constant and spin crossover gap calculations using density functional theory corrected by the Approximate Projection model. Results show that improvements using the Approximate Projection model range from modest to significant. This study demonstrates that, at least for the class of systems examined here, spin-projection generally improves the quality of density functional theory calculations of J-coupling constants and spin crossover gaps. Furthermore, it is shown that spin-projection can be important for both geometry optimization and energy evaluations. The Approximate Project model provides an affordable and practical approach for effectively correcting spin-contamination errors in molecular exchange coupling constant and spin crossover gap calculations.

Sign in / Sign up

Export Citation Format

Share Document